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Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

https://doi.org/10.1038/srep46277
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Non-clinical investigations about cytotoxic and anti-platelet activities of gamma-terpinene
inferred← citeshttps://doi.org/10.1007/s00894-022-05301-wopenalex-snapshot
A drug repurposing endeavor to discover a multi-targeting ligand against RhlR and LasR proteins from opportunistic human pathogen Pseudomonas aeruginosa
inferred← citeshttps://doi.org/10.1007/s00894-024-06202-wopenalex-snapshot
Pyrazinamide-based Co(II), Ni(II) and Cu(II) complexes: DFT exploration of structure, reactivity properties and in silico ADMET profiles
inferred← citeshttps://doi.org/10.1007/s00894-026-06923-0openalex-snapshot
Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations
inferred← citeshttps://doi.org/10.1007/s11030-025-11191-wopenalex-snapshot
Computational approach for the evaluation of sesquiterpene lactone as a modulator of cannabinoid receptor type 2 for neurodegenerative disease prophylactics
inferred← citeshttps://doi.org/10.1007/s11243-024-00597-4openalex-snapshot
In vitro and in silico studies of a di-copper cyclam complex for anticancer application: functionalization, cytotoxicity, ADMET profile and molecular docking as a VEGFR1 inhibitor
inferred← citeshttps://doi.org/10.1007/s11694-025-03556-4openalex-snapshot
Therapeutic potential of Salvia hispanica seed extract in alloxan-induced diabetic mice: phytochemical, biochemical, histological, and in silico approaches
inferred← citeshttps://doi.org/10.1007/s11696-021-01680-1openalex-snapshot
An insight into the inhibitory mechanism of phytochemicals and FDA-approved drugs on the ACE2–Spike complex of SARS-CoV-2 using computational methods
inferred← citeshttps://doi.org/10.1007/s11696-023-02984-0openalex-snapshot
GC–MS, FTIR and physico-chemical analysis of phytochemicals from Vellore floral waste and its in-silico studies
inferred← citeshttps://doi.org/10.1007/s11696-024-03786-8openalex-snapshot
In vitro α-amylase and α-glucosidase inhibitors study of Cymbopogon martinii essential oil and molecular docking study of predominant components, PASS prediction and ADME/Tox studies
inferred← citeshttps://doi.org/10.1007/s11696-024-03869-6openalex-snapshot
Structure-guided identification of potential MTH1 inhibitors from natural compounds: toward therapeutic targeting of oxidative DNA damage in cancer
inferred← citeshttps://doi.org/10.1007/s11696-025-04011-wopenalex-snapshot
Unraveling the therapeutic potential of latex-derived phytocomponents from Calotropis gigantea and Euphorbia hirta as anti-diabetic agents targeting α-amylase: chemical profiling, in-silico docking, molecular simulation dynamics, fluorescent quenching and wet lab validation
inferred← citeshttps://doi.org/10.1007/s12033-023-00902-zopenalex-snapshot
Unraveling the Interaction Mechanism of the Compounds From Cladophora sp to Recognize Prospective Larvicidal and Bactericidal Activities: In vitro and In Silico Approaches
inferred← citeshttps://doi.org/10.1007/s12033-024-01311-6openalex-snapshot
Integrative Investigation of Flavonoids Targeting YBX1 Protein–Protein Interaction Network in Breast Cancer: From Computational Analysis to Experimental Validation
inferred← citeshttps://doi.org/10.1007/s13738-020-01902-5openalex-snapshot
QSAR modeling, molecular docking and ADMET/pharmacokinetic studies: a chemometrics approach to search for novel inhibitors of norepinephrine transporter as potent antipsychotic drugs
inferred← citeshttps://doi.org/10.1007/s40203-024-00225-0openalex-snapshot
Exploring isoindolin-1-ones as potential CDK7 inhibitors using cheminformatic tools
inferred← citeshttps://doi.org/10.1007/s40203-025-00445-yopenalex-snapshot
In silico and in vitro evaluation of N-heterocyclic derivatives as antimicrobials: ADMET analysis, SAR, and molecular docking
inferred← citeshttps://doi.org/10.1007/s40203-025-00526-yopenalex-snapshot
Quantum chemical and in silico-driven structural refinement of sulfanilamide for improved efficacy and safety
inferred← citeshttps://doi.org/10.1007/s40203-026-00584-wopenalex-snapshot
In silico evaluation of natural opioid ligands interaction and their therapeutic prospects in neuroinflammation
inferred← citeshttps://doi.org/10.1007/s42452-024-06305-2openalex-snapshot
Antibacterial, antibiofilm efficacy and molecular docking approach of Sida acuta Burm. f.: a compendious analysis of GC MS profiling, and pharmacokinetics perusal
inferred← citeshttps://doi.org/10.1007/s42485-019-00008-8openalex-snapshot
Understanding the binding interaction in therapeutic prevention of inflammation by controlling Hsp90 through curcumin and epigallocatechin
inferred← citeshttps://doi.org/10.1007/s42770-023-01110-2openalex-snapshot
Antibacterial and antibiofilm activity of 1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-1H pyrazoles and thiazoles in multidrug-resistant pathogens
inferred← citeshttps://doi.org/10.1007/s44371-024-00071-1openalex-snapshot
Exploration of marine natural compounds as promising MDM2 inhibitors for treating triple-negative breast cancer: insights from molecular docking, ADME/T studies, molecular dynamics simulation and MM-PBSA binding free energy calculations
inferred← citeshttps://doi.org/10.1007/s44371-025-00296-8openalex-snapshot
DFT and in silico study of printing ink toxicity on human health
inferred← citeshttps://doi.org/10.1007/s44371-025-00312-xopenalex-snapshot
Synthesis, theoretical, spectroscopic profiles, topological and structure based biological activities of 2-[3-(4-chlorophenyl)]-5-(4-(isopropyl)phenyl)-4,5-dihydro-1 H-pyrazol-1-yl-4- (4-methylphenyl)-1,3-thiazole as a newly synthesis of anti-inflammatory agent
inferred← citeshttps://doi.org/10.1007/s44371-026-00869-1openalex-snapshot
In vitro and in silico evaluation of antioxidant, anti-inflammatory, and antidiabetic activities of Allium schoenoprasum leaf extracts
inferred← citeshttps://doi.org/10.1016/b978-0-323-91294-5.00008-7openalex-snapshot
Structure-related relationship: Plant-derived antidiabetic compounds
inferred← citeshttps://doi.org/10.1016/b978-0-323-99137-7.00005-8openalex-snapshot
Computer-aided drug designing illuminate polypharmacology of natural products against multiple estrogen receptor
inferred← citeshttps://doi.org/10.1016/b978-0-443-24806-1.00018-2openalex-snapshot
State of the art application for protein and peptides in colon targeting
inferred← citeshttps://doi.org/10.1016/j.abb.2021.109059openalex-snapshot
Targeting cryptic-orthosteric site of PD-L1 for inhibitor identification using structure-guided approach
inferred← citeshttps://doi.org/10.1016/j.bcp.2026.117951openalex-snapshot
Disrupting E3 ubiquitin ligase protein–protein interactions in cancer: chemical modalities, mechanisms, and therapeutic opportunities
inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.104437openalex-snapshot
Antileishmanial activity of 4-phenyl-1-[2-(phthalimido-2-yl)ethyl]-1H-1,2,3-triazole (PT4) derivative on Leishmania amazonensis and Leishmania braziliensis: In silico ADMET, in vitro activity, docking and molecular dynamic simulations
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.109461openalex-snapshot
Multicomponent synthesis, insecticidal evaluation and molecular dynamics studies of new nicotinonitrile derivatives bearing pyrazole or triazole moieties
inferred← citeshttps://doi.org/10.1016/j.cdc.2019.100219openalex-snapshot
Synthesis, characterization, in silico and antifungal studies of thiazolidine analogues
inferred← citeshttps://doi.org/10.1016/j.chphi.2024.100602openalex-snapshot
Synthesis, Theoretical studies, and antibacterial activity of Novel Zn(II) metal complex with salicylaldehyde semicarbazone, and ortho phenylene diamine ligands.
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.11.025openalex-snapshot
Isolation and in silico prediction of potential drug-like compounds from Anethum sowa L. root extracts targeted towards cancer therapy
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.12.002openalex-snapshot
Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.107196openalex-snapshot
Rationalization of a traditional liver medicine using systems biology approach and its evaluation in preclinical trial
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137751openalex-snapshot
Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.138103openalex-snapshot
A novel method for analysis of the electrostatic complementarity of protein-protein interaction based on fragment molecular orbital method
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.138280openalex-snapshot
Unraveling the origin of interactions of hydroxychloroquine with the receptor-binding domain of SARS-CoV-2 in aqueous medium
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.11.013openalex-snapshot
Analysis of solvent-exposed and buried co-crystallized ligands: a case study to support the design of novel protein–protein interaction inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111610openalex-snapshot
Synthesis, structure-activity relationship and trypanocidal activity of pyrazole-imidazoline and new pyrazole-tetrahydropyrimidine hybrids as promising chemotherapeutic agents for Chagas disease
inferred← citeshttps://doi.org/10.1016/j.exppara.2022.108257openalex-snapshot
Antileishmanial activity of Riparin structural analogs of Aniba riparia: Biological evaluation, in silico Adme-Tox, and molecular docking
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e25837openalex-snapshot
An in silico approach to develop potential therapies against Middle East Respiratory Syndrome Coronavirus (MERS-CoV)
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e32838openalex-snapshot
Natural products can be potential inhibitors of metalloproteinase II from Bacteroides fragilis to intervene colorectal cancer
inferred← citeshttps://doi.org/10.1016/j.heliyon.2025.e42594openalex-snapshot
Identification and evaluation of bioactive compounds from Azadirachta indica as potential inhibitors of DENV-2 capsid protein: An integrative study utilizing network pharmacology, molecular docking, molecular dynamics simulations, and machine learning techniques
inferred← citeshttps://doi.org/10.1016/j.inoche.2024.112142openalex-snapshot
Synthesis, characterization, and anticancer potency of coumarin-derived thiosemicarbazones and their Copper(II) complexes
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100330openalex-snapshot
Integrated In silico small molecule drug repurposing approach targeting KRAS G12D therapies for pancreatic ductal adenocarcinoma
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100529openalex-snapshot
ERP27 as a novel therapeutic target in Glioblastoma multiforme: Insights from a multi-faceted computational analysis
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100649openalex-snapshot
In silico identification of novel antiviral therapeutic properties of Azadirachta indica (Neem) metabolites against the Monkeypox virus: An intriguing approach for generating new antiviral therapeutics
inferred← citeshttps://doi.org/10.1016/j.jgeb.2024.100406openalex-snapshot
Unveiling promising phytocompounds from Moringa oleifera as dual inhibitors of EGFR(T790M/C797S) and VEGFR-2 in non-small cell lung cancer through in silico screening, ADMET, dynamics simulation, and DFT analysis
inferred← citeshttps://doi.org/10.1016/j.jgeb.2026.100662openalex-snapshot
Dual targeting of IGF-1R and K-RAS with natural phytochemicals for lung cancer therapy: an in-silico study
inferred← citeshttps://doi.org/10.1016/j.jics.2025.102105openalex-snapshot
Integrated DFT, topological, and ADME analysis of isatin-based Schiff bases: Synthesis and in silico antidiabetic evaluation
inferred← citeshttps://doi.org/10.1016/j.jksus.2024.103285openalex-snapshot
Development of newer generation Vascular endothelial growth factor Receptor-2 Inhibitors: Pharmacophore based design, virtual Screening, molecular Docking, molecular dynamic Simulation, and DFT analyses
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109105openalex-snapshot
Unveiling the therapeutic potential of artopetelin flavonoids through computational approaches as peroxisome proliferator-activated receptor-delta (PPARδ) agonists
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123888openalex-snapshot
Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135025openalex-snapshot
A rhodanine derivative as a potential antibacterial and anticancer agent: Crystal structure, spectral characterization, DFT calculations, Hirshfeld surface analysis, in silico molecular docking and ADMET studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136124openalex-snapshot
Medicinal and toxicological investigation of some common NSAIDs; A computer-aided drug design approach
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136945openalex-snapshot
Synthesis, characterization, anticancer, pharmacokinetics and molecular docking investigation of N (3)-alkyl incorporated-3-acetyl-4-hydroxycoumarin thiosemicarbazones and their copper(II) complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143401openalex-snapshot
Synergistic fusion of carbazole, quinoline, and chalcone scaffolds: A computational and experimental exploration of hybrid compounds as selective anticancer agents
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144227openalex-snapshot
A new fluorinated hydrazone derivative as a multitarget therapeutic agent: Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, DFT/TD-DFT studies, NLO properties, in silico molecular docking, ADMET profiling, and biomimetic oxidation activity
inferred← citeshttps://doi.org/10.1016/j.phyplu.2024.100675openalex-snapshot
Phytochemical study and evaluation of the antidiabetic and antihyperglycemic activities of the fruit extracts of Physalis peruviana L. (Solanaceae)
inferred← citeshttps://doi.org/10.1016/j.phyplu.2024.100706openalex-snapshot
Telomerase inhibiting phytochemicals derived from Blumea eriantha for cancer treatment: A comprehensive computational analysis
inferred← citeshttps://doi.org/10.1016/j.poly.2026.118022openalex-snapshot
N(3)-substituted thiophene-2-carboxaldehyde thiosemicarbazones compounds and their copper(II) complexes: Synthesis, characterization, in silico study and anticancer activity
inferred← citeshttps://doi.org/10.1016/j.rechem.2024.101794openalex-snapshot
Synthesis, characterization, anticancer activity, molecular docking and DFT calculation of 3-acetylcoumarin thiosemicarbazones and Schiff’s bases
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102467openalex-snapshot
Exploring Ocimum basilicum-derived indole alkaloid: A dual approach of antibacterial effects and computational study into enzymatic inhibition of Streptococcus sanguinis
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102472openalex-snapshot
In silico modeling of zerumbone as a multi-target therapeutic for lung disorders with experimental characterization of its purity and thermal stability
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102679openalex-snapshot
Synthesis, characterization, comparative study, DFT analysis, ADMET prediction and molecular docking study of Thiophen-2-yl and 4-pyridinyl derivatives of bis (4-hydroxy-2H-chromen-2-one)
inferred← citeshttps://doi.org/10.1016/j.redox.2025.103947openalex-snapshot
Oxidative hypoxia drives TGF-β1–induced fibrosis under normoxia
inferred← citeshttps://doi.org/10.1016/j.sajb.2022.06.001openalex-snapshot
Phenolic and terpene compounds from Plectranthus amboinicus (Lour.) Spreng. Act as promising hepatic anticancer agents screened through in silico and in vitro approaches
inferred← citeshttps://doi.org/10.1016/j.sajb.2023.03.057openalex-snapshot
Phytochemistry of plants in the genus Vepris: A review and in silico analysis of their ADMET properties
inferred← citeshttps://doi.org/10.1016/j.sajb.2023.09.009openalex-snapshot
Therapeutic potential of the genus Zanthoxylum phytochemicals: A theoretical ADME/Tox analysis
inferred← citeshttps://doi.org/10.1016/j.sajb.2023.11.045openalex-snapshot
Evaluation of the antioxidant, thrombolytic, and antimicrobial effects of Corchorus aestuans L. leaf extracts: an in-vitro and in-silico study
inferred← citeshttps://doi.org/10.1016/j.sajb.2024.07.048openalex-snapshot
Exploring the cytoprotective potential of flavonoid fraction from Carica papaya L. Cultivar ‘Red Lady' Leaf: Insights into Nrf2 activation via in-vitro and in-silico approaches
inferred← citeshttps://doi.org/10.1016/j.sciaf.2020.e00517openalex-snapshot
Profiling the antidepressant properties of phenyl piperidine derivatives as inhibitors of serotonin transporter (SERT) via cheminformatics modeling, molecular docking and ADMET predictions.
inferred← citeshttps://doi.org/10.1016/j.sciaf.2025.e03060openalex-snapshot
An investigation of the drug discovery potential of phytochemicals from Monodora species through in silico ADMET profiling
inferred← citeshttps://doi.org/10.1016/j.sjbs.2023.103698openalex-snapshot
Selection of potential natural compounds for poly-ADP-ribose polymerase (PARP) inhibition in glioblastoma therapy by in silico screening methods
inferred← citeshttps://doi.org/10.1016/j.tet.2025.134943openalex-snapshot
Synthesis, photophysical, computational evaluation of pharmacokinetic properties and ADMET profile for novel compounds incorporating pyrazole and 1,3,4-oxadiazole moieties
inferred← citeshttps://doi.org/10.1016/j.ygeno.2020.11.009openalex-snapshot
Repurposed drugs and nutraceuticals targeting envelope protein: A possible therapeutic strategy against COVID-19
inferred← citeshttps://doi.org/10.1016/j.yrtph.2018.03.002openalex-snapshot
In-silico study of toxicokinetics and disease association of chemicals present in smokeless tobacco products
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00969openalex-snapshot
Computer-Aided Drug Discovery for Undruggable Targets
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00545openalex-snapshot
Fast Rescoring Protocols to Improve the Performance of Structure-Based Virtual Screening Performed on Protein–Protein Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01917openalex-snapshot
ToxFCDB: Toxicity Database for Forever Chemicals
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00605openalex-snapshot
Pyrrolone Derivatives as Intracellular Allosteric Modulators for Chemokine Receptors: Selective and Dual-Targeting Inhibitors of CC Chemokine Receptors 1 and 2
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b00742openalex-snapshot
Synthesis and Pharmacological Evaluation of Triazolopyrimidinone Derivatives as Noncompetitive, Intracellular Antagonists for CC Chemokine Receptors 2 and 5
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01927openalex-snapshot
How We Think about Targeting RNA with Small Molecules
inferred← citeshttps://doi.org/10.1021/acsomega.0c01581openalex-snapshot
In Silico ADME/Tox Profiling of Natural Products: A Focus on BIOFACQUIM
inferred← citeshttps://doi.org/10.1021/acsomega.0c05963openalex-snapshot
Fiber-Reinforced-Phospholipid Vehicle-Based Delivery of l -Ascorbic Acid: Development, Characterization, ADMET Profiling, and Efficacy by a Randomized, Single-Dose, Crossover Oral Bioavailability Study
inferred← citeshttps://doi.org/10.1021/acsomega.1c02350openalex-snapshot
Phytochemical Profiling in Conjunction with In Vitro and In Silico Studies to Identify Human α-Amylase Inhibitors in Leucaena leucocephala (Lam.) De Wit for the Treatment of Diabetes Mellitus
inferred← citeshttps://doi.org/10.1021/acsomega.2c05307openalex-snapshot
Recent Advances of DprE1 Inhibitors against Mycobacterium tuberculosis : Computational Analysis of Physicochemical and ADMET Properties
inferred← citeshttps://doi.org/10.1021/acsomega.3c05082openalex-snapshot
In Silico and In Vitro Analyses to Repurpose Quercetin as a Human Pancreatic α-Amylase Inhibitor
inferred← citeshttps://doi.org/10.1021/prechem.5c00085openalex-snapshot
Synthesis of Antimicrobial Quinoline Derivatives Enabled by Synergistic Pd/Enamine Catalysis: Experimental and Computational Study
inferred← citeshttps://doi.org/10.1038/s41598-021-82410-1openalex-snapshot
New machine learning and physics-based scoring functions for drug discovery
inferred← citeshttps://doi.org/10.1038/s41598-022-12105-8openalex-snapshot
Structure-based assessment and druggability classification of protein–protein interaction sites
inferred← citeshttps://doi.org/10.1038/s41598-022-17808-6openalex-snapshot
Association between urate-lowering therapies and cognitive decline in community-dwelling older adults
inferred← citeshttps://doi.org/10.1038/s41598-026-39782-zopenalex-snapshot
Cytotoxic activity of marine derived bioactive compounds from red sea sponges supported by LC-MS/MS profiling and molecular docking
inferred← citeshttps://doi.org/10.1039/d0ra01127dopenalex-snapshot
Monte Carlo simulations using PELE to identify a protein–protein inhibitor binding site and pose
inferred← citeshttps://doi.org/10.1039/d1ay01105gopenalex-snapshot
A simple unlabeled human chorionic gonadotropin biosensor based on a peptide aptamer
inferred← citeshttps://doi.org/10.1039/d1md00213aopenalex-snapshot
Analysis of physicochemical properties of protein–protein interaction modulators suggests stronger alignment with the “rule of five”
inferred← citeshttps://doi.org/10.1039/d1ra05277bopenalex-snapshot
Design, synthesis and mechanistic study of new benzenesulfonamide derivatives as anticancer and antimicrobial agents via carbonic anhydrase IX inhibition
inferred← citeshttps://doi.org/10.1039/d3ra06831eopenalex-snapshot
Challenges in natural product-based drug discovery assisted with in silico -based methods
inferred← citeshttps://doi.org/10.1039/d6ra05392kopenalex-snapshot
Novel bis(benzylidene)-6-methyl-2-thiouracil derivatives: design, synthesis, and molecular docking as potential antimicrobial agents against multidrug-resistant pathogenic bacteria
inferred← citeshttps://doi.org/10.1055/a-2305-2789openalex-snapshot
Discovery of Substituted 2-oxoquinolinylthiazolidin-4-one Analogues as Potential EGFRK Inhibitors in Lung Cancer Treatment
inferred← citeshttps://doi.org/10.1063/5.0105055openalex-snapshot
In silico screening of active compounds from soursop, mimosa, reeds, and Pandanus leaves as inhibitors for xanthine oxidase
inferred← citeshttps://doi.org/10.1063/5.0112991openalex-snapshot
In silico study of mechanism of neem leaf (Azadirachta indica) active compound inhibits SARS CoV2 infection through inhibition of ACE2 and CD209 receptors
inferred← citeshttps://doi.org/10.1080/00387010.2025.2505185openalex-snapshot
Synthesis, computational profiling, and anti-inflammatory potential of a thymol-mefenamic acid hybrid derivative
inferred← citeshttps://doi.org/10.1080/07391102.2019.1567391openalex-snapshot
Insights into the structure–function relationship of both wild and mutant zinc transporter ZnT8 in human: a computational structural biology approach
inferred← citeshttps://doi.org/10.1080/07391102.2022.2035819openalex-snapshot
Computational investigation of the alkaloids of Pilocarpus microphyllus species as phytopharmaceuticals for the inhibition of sterol 14α-demethylase protease of Trypanosoma cruzi
inferred← citeshttps://doi.org/10.1080/07391102.2022.2085173openalex-snapshot
“Mango in all her majesty”—the potential of mangiferin and its analogues in the inhibition of Eimeria tenella hexokinase—a computational approach
inferred← citeshttps://doi.org/10.1080/07391102.2022.2141895openalex-snapshot
An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders
inferred← citeshttps://doi.org/10.1080/07391102.2022.2158940openalex-snapshot
Bioactive compounds from Pandanous fascicularis as potential therapeutic candidate to tackle hepatitis a inhibition: Docking and molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1080/07391102.2023.2184179openalex-snapshot
Exhaustive in silico design and screening of novel antipsychotic compounds with improved pharmacodynamics and blood-brain barrier permeation properties
inferred← citeshttps://doi.org/10.1080/07391102.2023.2194429openalex-snapshot
Effect of temperature on hepatitis a virus and exploration of binding mode mechanism of phytochemicals from tinospora cordifolia : an insight into molecular docking, MM/GBSA, and molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1080/07391102.2023.2294379openalex-snapshot
Screening of phytochemicals from Clerodendrum inerme (L.) Gaertn as potential anti-breast cancer compounds targeting EGFR: an in-silico approach
inferred← citeshttps://doi.org/10.1080/07391102.2024.2429181openalex-snapshot
Physicochemical, medicinal chemistry, and ADMET characteristics of bee antimicrobial peptides as natural bio-preservatives to extend food shelf life: a roadmap for food safety regulation
inferred← citeshttps://doi.org/10.1080/07391102.2025.2474054openalex-snapshot
Computer-aided drug design approach for alkaloids isolated from Stephania glandulifera Miers as potential acetylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1080/08927022.2021.1873321openalex-snapshot
In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (M pro ) of SARS-CoV-2
inferred← citeshttps://doi.org/10.1080/08927022.2023.2202764openalex-snapshot
Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies
inferred← citeshttps://doi.org/10.1080/0972060x.2025.2606094openalex-snapshot
Essential oil from Acacia nilotica leaves: Integrated GC–MS/NMR profiling, antibacterial and antibiofilm assays, and computational evaluation of key constituents
inferred← citeshttps://doi.org/10.1080/10286020.2024.2435983openalex-snapshot
Exploring the therapeutic potential of Annona reticulata extract: molecular docking, dynamics, and ADMET properties for cancer treatment and anti-inflammatory activity
inferred← citeshttps://doi.org/10.1080/10406638.2023.2247117openalex-snapshot
Synthesis, Biological Evaluation, and Computational Studies of 6-Fluoro-3-(Piperidin-4-yl)-1,2-Benzisoxazole Sulfonamide Conjugates
inferred← citeshttps://doi.org/10.1080/10715762.2023.2288999openalex-snapshot
Pharmacological inhibition of SIRT-2 by AK-7 modulates redox status and apoptosis via regulating Nrf2 in an experimental model of chronic obstructive pulmonary disease: an invivo and insilico study
inferred← citeshttps://doi.org/10.1080/14786419.2022.2134862openalex-snapshot
In-silico comparison of cytochrome P450 inhibitory and dopaminergic activity of Piperine, Curcumin and Capsaicin
inferred← citeshttps://doi.org/10.1080/14786419.2023.2245536openalex-snapshot
Drug designing and toxicity screening of halogen and nitrogen-augmented catechin in sarcopenic obesity
inferred← citeshttps://doi.org/10.1080/17460441.2023.2218641openalex-snapshot
Targeting protein-protein interactions with low molecular weight and short peptide modulators: insights on disease pathways and starting points for drug discovery
inferred← citeshttps://doi.org/10.1080/17460913.2026.2633082openalex-snapshot
Pharmacokinetics, quantum chemistry, and molecular modeling analysis of six potential drug candidates for Chagas disease: posaconazole, K777, phenarimol derivative, BZTS, isoxazole analog, and derivative of 4-arylaminonoline-3-carbonitrile
inferred← citeshttps://doi.org/10.1093/bib/bbaa034openalex-snapshot
Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace
inferred← citeshttps://doi.org/10.1093/bib/bbac326openalex-snapshot
Viral informatics: bioinformatics-based solution for managing viral infections
inferred← citeshttps://doi.org/10.1093/bioinformatics/btx491openalex-snapshot
FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery
inferred← citeshttps://doi.org/10.1101/2020.04.24.059626openalex-snapshot
In-silico studies of Riparin B in the design of drugs: Physicochemical, pharmacokinetic and pharmacodynamic parameters
inferred← citeshttps://doi.org/10.1101/2023.01.13.523909openalex-snapshot
Computational study of Piper betle L. phytocompounds by insilico and ADMET analysis for prediction of potential xanthine oxidase inhibitory activity
inferred← citeshttps://doi.org/10.1101/2023.03.11.532187openalex-snapshot
Small Molecule Inhibitors Targeting Methyltransferase-Like (METTL) Proteins Against Hepatocellular Carcinoma: A Comprehensive Drug Repurposing Approach
inferred← citeshttps://doi.org/10.1101/2023.09.05.555050openalex-snapshot
Evaluating the Potential Blood Coagulant Activity of Caenothus american us Compounds: Computational Analysis using Docking, Physicochemical, and ADMET Studies
inferred← citeshttps://doi.org/10.1109/bigdata62323.2024.10825843openalex-snapshot
Interacting Evolution of Modeling and Data Exchange : A Case for Predicting Chemical-Protein Interactive Visualization
inferred← citeshttps://doi.org/10.1109/inhence52833.2021.9537276openalex-snapshot
Identification of Chemical Compounds to Predict In Silico Toxicity using Syzygium polyanthum Ethanol Extract
inferred← citeshttps://doi.org/10.1109/seb4sdg60871.2024.10630422openalex-snapshot
Tackling the Moving Mutant Target: Taxifolin Derivatives as Novel Putative E571K Exportin-1 Inhibitors for KRAS-mutant Lung Adenocarcinoma
inferred← citeshttps://doi.org/10.1111/cbdd.70163openalex-snapshot
Synthesis, Anti‐Fibrotic Activity, and Density Functional Theory Calculations of Novel Carboxylic Acid Analogs Containing Pyrrole and Imidazole Rings
inferred← citeshttps://doi.org/10.1111/jfs.13074openalex-snapshot
In silico evaluation of phytochemicals present in Bambusa polymorpha and Citrus limon extracts against Salmonella enteric Typhimurium combined with in vitro antimicrobial and acidic stress responsive studies
inferred← citeshttps://doi.org/10.1134/s1068162023080058openalex-snapshot
Virtual Screening of Orally Active Lead Compounds of Pearl Millet and Their Structural Activity Against Target Protein of COVID-19
inferred← citeshttps://doi.org/10.1142/s2737416523500588openalex-snapshot
Discovery of Potential Natural STAT3 Inhibitors: An in silico Molecular Docking and Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1155/2022/4661491openalex-snapshot
Identification of Concomitant Inhibitors against Glutamine Synthetase and Isocitrate Lyase in Mycobacterium tuberculosis from Natural Sources
inferred← citeshttps://doi.org/10.1155/2024/2086167openalex-snapshot
Exploration of Potent Human α ‐Glucosidase Inhibitors Using In Silico Approaches: Molecular Docking, DFT, Molecular Dynamics Simulations, and MMPBSA
inferred← citeshttps://doi.org/10.1155/2024/2176512openalex-snapshot
Design and In Silico and In Vitro Evaluations of a Novel Nicotinamide Derivative as a VEGFR-2 Inhibitor
inferred← citeshttps://doi.org/10.1177/00368504261444837openalex-snapshot
Bioprospecting endophytic fungi, Paecilomyces lecythidis and Aspergillus fumigatus , from Alocasia macrorrhizos as potential sources of bioactive agents
inferred← citeshttps://doi.org/10.1177/0960327119839185openalex-snapshot
Lauric acid induce cell death in colon cancer cells mediated by the epidermal growth factor receptor downregulation: An in silico and in vitro study
inferred← citeshttps://doi.org/10.1177/11769343261438525openalex-snapshot
Functional Annotation and Molecular Characterization of a Hypothetical Protein From Mycobacterium leprae Through In Silico Approaches: A Potential Therapeutic Target
inferred← citeshttps://doi.org/10.1177/22313354261427941openalex-snapshot
Algerian Fir ( Abies numidica ) Extracts: Phenolic Compounds, Antioxidant and Cytotoxic Potential in Cancer Cells, In Vitro and In Silico Evaluation
inferred← citeshttps://doi.org/10.1186/s40360-021-00519-5openalex-snapshot
Computational determination of toxicity risks associated with a selection of approved drugs having demonstrated activity against COVID-19
inferred← citeshttps://doi.org/10.1186/s43094-025-00902-7openalex-snapshot
Comprehensive evaluation of potential EBOV inhibitors using advanced molecular modeling techniques: implications for anti-Ebola therapeutics and rational drug design
inferred← citeshttps://doi.org/10.13005/ojc/410321openalex-snapshot
Fruit Compounds as Source of Lead Molecules for Covid-19 Inhibitors: Insights into the Mechanisms Through Virtual Screening and Molecular Docking
inferred← citeshttps://doi.org/10.1371/journal.pone.0311954openalex-snapshot
Structure-guided identification of mitogen-activated protein kinase-1 inhibitors towards anticancer therapeutics
inferred← citeshttps://doi.org/10.1371/journal.pone.0348675openalex-snapshot
Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach
inferred← citeshttps://doi.org/10.1515/chem-2025-0145openalex-snapshot
Evaluation of natural compounds as folate biosynthesis inhibitors in Mycobacterium leprae using docking, ADMET analysis, and molecular dynamics simulation
inferred← citeshttps://doi.org/10.17161/fec.v15i3.7450openalex-snapshot
THE FEUERSTEIN PERSPECTIVE ON THE MODIFICATION OF COGNITIVE PERFORMANCE
inferred← citeshttps://doi.org/10.18540/jcecvl6iss2pp0107-0128openalex-snapshot
THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS
inferred← citeshttps://doi.org/10.18860/jim.v4i1.8840openalex-snapshot
Predicting Pharmacokinetic Profiles of Sunflower’s (Helianthus annuus L.) Active Compounds using in Silico Approach
inferred← citeshttps://doi.org/10.19163/2307-9266-2025-13-1-56-66openalex-snapshot
SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approaches
inferred← citeshttps://doi.org/10.20944/preprints202012.0797.v1openalex-snapshot
Tackling the Moving Mutant Target: Taxifolin Derivatives as Novel Putative E571K Exportin-1 Inhibitors for KRAS-mutant Lung Adenocarcinoma Therapy
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1968142/v1openalex-snapshot
In-silico identification of phytocompounds as inhibitors to two key enzymes of Shikimate pathway of Mycobacterium tuberculosis for discovery of new lead molecule(s) for treatment of Tuberculosis
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1968142/v2openalex-snapshot
In-silico identification of phytocompounds as inhibitors to two key enzymes of Shikimate pathway of Mycobacterium tuberculosis for discovery of new lead molecule(s) for treatment of Tuberculosis.
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1968142/v3openalex-snapshot
In-silico identification of phytocompounds as inhibitors to two key enzymes of Shikimate pathway of Mycobacterium tuberculosis for discovery of new lead molecule(s) for treatment of Tuberculosis.
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2559741/v1openalex-snapshot
Discovery of novel small molecule inhibitors targeting progranulin-sortilin: A virtual high throughput screening approach
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2801152/v1openalex-snapshot
Unveiling the molecular recognition process between USP7 N-terminal TRAF-like domain and β-catenin for small molecule discovery
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3263007/v1openalex-snapshot
Efficacy of Small Molecules Blocking in Kv1.5 Potassium Channel From Machine Learning Models
inferred← citeshttps://doi.org/10.21203/rs.3.rs-403464/v1openalex-snapshot
Computational Determination of Toxicity Risks Associated with a Selection of Approved Drugs having Demonstrated Activity Against COVID- 19
inferred← citeshttps://doi.org/10.21203/rs.3.rs-4269009/v1openalex-snapshot
Identification of Natural Product Inhibitors Targeting Dengue Capsid Protein Using an Open-Access Artificial Intelligence-Based Drug Discovery Methodology
inferred← citeshttps://doi.org/10.21203/rs.3.rs-4284215/v1openalex-snapshot
Identification of dual inhibitors for EGFR(T790M/C797S) and VEGFR-2 in Non-Small Cell Lung Cancer from Moringa oleifera derived phytochemicals: An In-silico Approach
inferred← citeshttps://doi.org/10.21203/rs.3.rs-699328/v1openalex-snapshot
Association Between Urate-Lowering Therapies and Cognitive Decline in Community-Dwelling Older Adults: A Post-Hoc Analysis of the MAPT Study.
inferred← citeshttps://doi.org/10.21203/rs.3.rs-699328/v2openalex-snapshot
Association Between Urate-lowering Therapies and Cognitive Decline in Community-dwelling Older Adults: a Post-hoc Analysis of the MAPT Study.
inferred← citeshttps://doi.org/10.21203/rs.3.rs-7279437/v1openalex-snapshot
Network-Based Analysis and ADMET Profiling of Vinblastine and Vincristine: Insights into Their Therapeutic Potential for Cancer Treatment
inferred← citeshttps://doi.org/10.21203/rs.3.rs-7830056/v1openalex-snapshot
Rational Design and Molecular Docking Studies of Novel Dual-Thionamide Antithyroid Agent with Enhanced Thyroid Peroxidase Inhibition Through Bidentate Heme Coordination
inferred← citeshttps://doi.org/10.2139/ssrn.5476342openalex-snapshot
Phytochemical and Pharmacokinetic Evaluation of Humboldtia sanjappae: LC-MS/MS Profiling, ADMET Predictions, and In Vivo Toxicity Assessment
inferred← citeshttps://doi.org/10.21448/ijsm.1846057openalex-snapshot
Pharmacological investigation of formyl and acetyl substituents on piperazine: Docking, ADMET and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.2147/aabc.s304649openalex-snapshot
Chemoinformatic Analysis of Psychotropic and Antihistaminic Drugs in the Light of Experimental Anti-SARS-CoV-2 Activities
inferred← citeshttps://doi.org/10.2147/dddt.s578211openalex-snapshot
Structure-Based Virtual Screening of New Skp1 Inhibitor Chemotypes Targeting F-Box Binding Interface
inferred← citeshttps://doi.org/10.21522/tijph.2013.09.04openalex-snapshot
inferred← citeshttps://doi.org/10.2174/0113852728298472240305110906openalex-snapshot
Synthesis, Characterization, Antimicrobial Activity, and Molecular Docking Study of Newer Chalcone-based Triazolo Pyrimidine Compounds
inferred← citeshttps://doi.org/10.2174/0115734099307062240801053329openalex-snapshot
3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors
inferred← citeshttps://doi.org/10.2174/0118741045417056260121185145openalex-snapshot
QSAR and Docking Based Screeningof Pyrrolidine Derivatives as Matrix Metalloproteinase-2 Inhibitors
inferred← citeshttps://doi.org/10.2174/0929866527666201029144245openalex-snapshot
Identification of Peptide Binders to Truncated Recombinant Chikungunya Virus Envelope Protein 2 Using Phage Display Technology and Their In Silico Characterization
inferred← citeshttps://doi.org/10.2174/1389200221666200714144911openalex-snapshot
Application of Advanced Technologies in Natural Product Research: A Review with Special Emphasis on ADMET Profiling
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