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Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?

https://doi.org/10.3390/molecules23051038

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Structural and functional characterization of disease-associated NOTCH4: a potential modulator of PI3K/AKT-mediated insulin signaling pathway

inferred← citeshttps://doi.org/10.1007/s13205-023-03626-8openalex-snapshot

Evaluation of phytochemicals of Poria cocos against tyrosinase protein: a virtual screening, pharmacoinformatics and molecular dynamics study

inferred← citeshttps://doi.org/10.1007/s13205-024-04067-7openalex-snapshot

Computational screening of chemical constituents derived from berry fruits as allosteric caspace-3/-7 inhibitors

inferred← citeshttps://doi.org/10.1007/s13369-025-10161-6openalex-snapshot

Synthesis, Molecular Modelling and Antimicrobial Studies of New Thienopyridine-Based Compounds

inferred← citeshttps://doi.org/10.1007/s13596-025-00830-0openalex-snapshot

Rosmarinic acid rich fraction from Orthosiphon aristatus (Blume) Miq. leaves induces apoptosis by inhibiting the rapamycin signalling pathway

inferred← citeshttps://doi.org/10.1007/s13738-021-02235-7openalex-snapshot

Repositioning therapeutics for COVID-19: virtual screening of the potent synthetic and natural compounds as SARS-CoV-2 3CLpro inhibitors

inferred← citeshttps://doi.org/10.1007/s40005-025-00787-xopenalex-snapshot

Mechanistic insights into the self-assembly and cellular uptake of thermoresponsive pNIPAM-grafted hyaluronic acid nanogels

inferred← citeshttps://doi.org/10.1007/s40203-021-00092-zopenalex-snapshot

Molecular docking studies, in-silico ADMET predictions and synthesis of novel PEGA-nucleosides as antimicrobial agents targeting class B1 metallo-β-lactamases

inferred← citeshttps://doi.org/10.1007/s40203-023-00147-3openalex-snapshot

Potential peptidyl arginine deiminase type 4 inhibitors from Morinda citrifolia: a structure-based drug design approach

inferred← citeshttps://doi.org/10.1007/s40203-024-00206-3openalex-snapshot

Molecular interaction and MD-simulations: investigation of Sizofiran as a promising anti-cancer agent targeting eIF4E in colorectal cancer

inferred← citeshttps://doi.org/10.1007/s40203-024-00294-1openalex-snapshot

Structure similarity based screening coupled to integrated structural biochemistry approach for exploring the high affinity inhibitors against histone deacetylase (HDAC)-6

inferred← citeshttps://doi.org/10.1007/s40203-025-00475-6openalex-snapshot

Drug repurposing for type 2 diabetes: computational studies of potential alpha-glucosidase inhibitors from DrugBank

inferred← citeshttps://doi.org/10.1007/s40203-025-00529-9openalex-snapshot

In silico analysis of Barleria cuspidata compounds against Streptococcus mutans biofilm-associated proteins

inferred← citeshttps://doi.org/10.1007/s40203-026-00570-2openalex-snapshot

Deciphering the potential molecular mechanism of resmetirom in idiosyncratic drug- induced autoimmune hepatitis using network toxicology and molecular docking

inferred← citeshttps://doi.org/10.1007/s40203-026-00612-9openalex-snapshot

Therapeutic evaluation of phytochemicals present in Nigella sativa seed oil for anxiolytic activity against the GABA-B receptor: a gas chromatography-mass spectrometry (GC–MS)-supported molecular dynamics-based in silico study

inferred← citeshttps://doi.org/10.1007/s42250-025-01249-5openalex-snapshot

Lupane-Type Triterpenoid Isolated from Vitex pubescens Stem Bark: In Silico and In Vitro Cytotoxic Activity Against Cervical Cancer

inferred← citeshttps://doi.org/10.1007/s42452-025-07595-wopenalex-snapshot

An in silico study on phytochemicals from Hibiscus rosa-sinensis as potential inhibitors of SARS-CoV-2 3CLpro

inferred← citeshttps://doi.org/10.1007/s43440-021-00322-3openalex-snapshot

Three novel piperidones exhibit tumor-selective cytotoxicity on leukemia cells via protein degradation and stress-mediated mechanisms

inferred← citeshttps://doi.org/10.1007/s43440-025-00778-7openalex-snapshot

Non-invasive pharmacological advances in early retinopathy treatment: bioactive herbal compounds, polymer delivery systems, and computational bioprospecting of functional targets

inferred← citeshttps://doi.org/10.1016/b978-0-443-43974-2.00007-0openalex-snapshot

Computational approaches for kinase inhibitors

inferred← citeshttps://doi.org/10.1016/j.abb.2026.110876openalex-snapshot

Molecular and functional consequences of the Cdc42 C81Y mutation in immune-associated malignancy

inferred← citeshttps://doi.org/10.1016/j.amolm.2026.100102openalex-snapshot

Computational assessment of the chemical components of Swertia chirayita Roxb. ex Fleming targeting NSP13 of SARS-CoV-2

inferred← citeshttps://doi.org/10.1016/j.antiviral.2026.106376openalex-snapshot

Onvansertib and vilazodone inhibit SARS-CoV-2 replication via suppression of METTL3 RNA-m6A enzymatic activity

inferred← citeshttps://doi.org/10.1016/j.arabjc.2023.105226openalex-snapshot

New thieno[2,3-b]pyridine-based compounds: Synthesis, molecular modelling, antibacterial and antifungal activities

inferred← citeshttps://doi.org/10.1016/j.arabjc.2024.105710openalex-snapshot

Quantitative clustering and matching of conformers using average electron densities

inferred← citeshttps://doi.org/10.1016/j.bbagen.2023.130414openalex-snapshot

Design, synthesis, in vitro and in silico evaluation of anti-colorectal cancer activity of curcumin analogues containing 1,3-diphenyl-1H-pyrazole targeting EGFR tyrosine kinase

inferred← citeshttps://doi.org/10.1016/j.bbrep.2021.101178openalex-snapshot

In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides

inferred← citeshttps://doi.org/10.1016/j.bbrep.2024.101682openalex-snapshot

cFLIP – An interacting partner and a novel substrate for pro-apoptotic serine protease HtrA2

inferred← citeshttps://doi.org/10.1016/j.bej.2026.110170openalex-snapshot

Carrier-dependent performance of immobilized enzymes in dimethyl terephthalate biodegradation

inferred← citeshttps://doi.org/10.1016/j.biombioe.2025.107693openalex-snapshot

The inhibition of xylanase enzymes by oligosaccharides produced during the degradation of biopolymers in biomass

inferred← citeshttps://doi.org/10.1016/j.bioorg.2022.105882openalex-snapshot

Synthesis of 3-N-/O-/S-methyl-imidazo[1,2-a] pyridine derivatives for caspase-3 mediated apoptosis induced anticancer activity

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108906openalex-snapshot

Synthesis, in vitro and in silico evaluation of halogenated xanthone and benzophenone derivatives as antibacterial agents against acne-causing bacteria

inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.109808openalex-snapshot

Multi-target bioactive M(II) pyridine-diamine complexes: synthesis, characterization, in vitro and in silico evaluation

inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.110235openalex-snapshot

An integrated in silico and SPR-based workflow identifies FDA-approved drugs as previously unrecognized SIRT3 binders

inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.110578openalex-snapshot

Novel pyrimidine-based N-Acylhydrazones as dual AChE inhibitors and antioxidants targeting Alzheimer's disease

inferred← citeshttps://doi.org/10.1016/j.bmc.2019.115256openalex-snapshot

Identification of Mycobacterium tuberculosis CtpF as a target for designing new antituberculous compounds

inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116213openalex-snapshot

Computer-aided design of 1,4-naphthoquinone-based inhibitors targeting cruzain and rhodesain cysteine proteases

inferred← citeshttps://doi.org/10.1016/j.bmc.2023.117256openalex-snapshot

Novel thienocycloalkylpyridazinones as useful scaffolds for acetylcholinesterase inhibition and serotonin 5-HT6 receptor interaction

inferred← citeshttps://doi.org/10.1016/j.bmc.2026.118576openalex-snapshot

Ligand-Based Design of Novel Thiazole-Quinazolinone Hybrids with Dual Antimicrobial and Anti-Virulence Activity Targeting Staphylococcal Sortase A

inferred← citeshttps://doi.org/10.1016/j.bpc.2024.107259openalex-snapshot

Unveiling the characteristics of D4 and R4 aptamers for their future use in prostate cancer clinical practice

inferred← citeshttps://doi.org/10.1016/j.canlet.2024.216904openalex-snapshot

Site-specific mutagenesis screening in KRASG12D mutant library to uncover resistance mechanisms to KRASG12D inhibitors

inferred← citeshttps://doi.org/10.1016/j.cbi.2022.110239openalex-snapshot

Multi-target-based polypharmacology prediction (mTPP): An approach using virtual screening and machine learning for multi-target drug discovery

inferred← citeshttps://doi.org/10.1016/j.cbi.2026.112217openalex-snapshot

Identification of antiproliferative nogalamycin series as potent inhibitors of EGFR tyrosine kinase: An in vitro and computational study

inferred← citeshttps://doi.org/10.1016/j.chemosphere.2025.144459openalex-snapshot

Esterase-mediated degradation of dibutyl and diethylhexyl phthalates in aqueous and soil systems

inferred← citeshttps://doi.org/10.1016/j.chphi.2024.100757openalex-snapshot

Evaluation of Taraxacum officinale phytoconstituents as potential JNK1 inhibitors: Perspectives from ADMET, molecular docking, molecular dynamics, and density functional theory

inferred← citeshttps://doi.org/10.1016/j.chphi.2026.101179openalex-snapshot

Molecular complex formation with 1,8-Cineole protects clavulanic acid from acidic degradation and preserves its antibacterial activity: experimental, and computational studies

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2023.107909openalex-snapshot

Halting aberrant DNA methylation via in silico Identification of potent inhibitors of DNMT3B enzyme: Atomistic insights

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108543openalex-snapshot

A computational framework for the design and development of ERK2 and multi-target ERK2/HDAC inhibitors

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108554openalex-snapshot

LigDockTailor: Ligand-specific docking tool matching using multidimensional descriptors

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108719openalex-snapshot

An integrated computational bioprospection of flavonoids as modulators of Mycobacterium tuberculosis decaprenylphosphoryl-β-d-ribose-2′-epimerase 1

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109126openalex-snapshot

Network pharmacology and molecular docking of arctic Pseudogymnoascus australis compounds targeting ionotropic glutamate receptors for neuroprotection

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109377openalex-snapshot

Virtual screening and in vitro activity of potential insecticidal agents from natural products

inferred← citeshttps://doi.org/10.1016/j.compbiomed.2022.105432openalex-snapshot

Identification of secondary metabolites from Crescentia cujete as promising antibacterial therapeutics targeting type 2A topoisomerases through molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.compbiomed.2022.106323openalex-snapshot

Deffini: A family-specific deep neural network model for structure-based virtual screening

inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110559openalex-snapshot

A multi-phase approach using supervised algorithms and clinical models to generate high-accuracy signatures for pancreatic cancer

inferred← citeshttps://doi.org/10.1016/j.compbiomed.2026.111950openalex-snapshot

Molecular dynamic simulation of FimD ssDNA aptamers and development of SPR aptasensor for Salmonella

inferred← citeshttps://doi.org/10.1016/j.csbj.2021.07.039openalex-snapshot

Application of ensemble pharmacophore-based virtual screening to the discovery of novel antimitotic tubulin inhibitors

inferred← citeshttps://doi.org/10.1016/j.ecoenv.2026.120795openalex-snapshot

Chronic PPDs/6PPDQ exposure triggers lung injury via MDM2 binding-mediated p53 accumulation and PI3K-AKT signaling repression

inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116397openalex-snapshot

Exploration of isoxazole analogs: Synthesis, COX inhibition, anticancer screening, 3D multicellular tumor spheroids, and molecular modeling

inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118977openalex-snapshot

Identification of novel CLK1 inhibitors by computational fragment-based ligand design, co-crystallization, chemical synthesis and structure activity relationships

inferred← citeshttps://doi.org/10.1016/j.ejps.2021.105823openalex-snapshot

New insights into cytotoxic mechanisms of bozepinib against glioblastoma

inferred← citeshttps://doi.org/10.1016/j.fbio.2026.109658openalex-snapshot

Antioxidant activity, enzyme inhibitory potential, and molecular docking analysis of jujube (Ziziphus jujuba Mill.) and hawthorn (Crataegus pontica L.) extracts and vinegars: a comparative, multi-assay approach

inferred← citeshttps://doi.org/10.1016/j.fitote.2024.106037openalex-snapshot

Phytochemicals and enzymes inhibitory potentials of leaves and rootbarks of Sarcocephallus latifolius (smith): In vitro and in silico investigations

inferred← citeshttps://doi.org/10.1016/j.fitote.2026.107094openalex-snapshot

Potential of ethyl acetate and acetone extracts from Montrichardia linifera leaves: Chemical characterization, in vitro study, molecular docking and ADME-TOX

inferred← citeshttps://doi.org/10.1016/j.fochms.2023.100168openalex-snapshot

Computational insight into stability-enhanced systems of anthocyanin with protein/peptide

inferred← citeshttps://doi.org/10.1016/j.fochx.2026.104234openalex-snapshot

Machine learning-guided screening and validation of antioxidant small molecules from Clausena lansium

inferred← citeshttps://doi.org/10.1016/j.freeradbiomed.2026.03.076openalex-snapshot

Cholesterol, but not its oxidized derivatives, is essential for the transport activity of ASC1 (SLC7A10)

inferred← citeshttps://doi.org/10.1016/j.fufo.2026.100931openalex-snapshot

Investigating anti-aging effect of the 4 major flavonoid bioactive compounds reported in Bua Sai perianth through in silico molecular modeling and in vitro analysis

inferred← citeshttps://doi.org/10.1016/j.heliyon.2023.e20141openalex-snapshot

Alpha-mangostin, piperine and beta-sitosterol as hepatitis C antivirus (HCV): In silico and in vitro studies

inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e27462openalex-snapshot

Preliminary insight on diarylpentanoids as potential antimalarials: In silico, in vitro pLDH and in vivo zebrafish toxicity assessment

inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e33496openalex-snapshot

Analysis of the anti-Alzheimer potential of bioactive compounds from Citrus hystrix DC. peel, leaf, and essential oil by network pharmacology

inferred← citeshttps://doi.org/10.1016/j.heliyon.2025.e42239openalex-snapshot

Density functional theory and molecular dynamics simulation-based bioprospection of Agathosma betulina essential oil metabolites against protein tyrosine phosphatase 1B for interventive antidiabetic therapy

inferred← citeshttps://doi.org/10.1016/j.hermed.2024.100888openalex-snapshot

In silico analysis of soybean phytocompounds against Plasmodium falciparum

inferred← citeshttps://doi.org/10.1016/j.hermed.2025.101021openalex-snapshot

Multi-target mechanism of Physalis angulata to treat malaria based on network pharmacology and molecular docking

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.128650openalex-snapshot

Assessment of polystyrene nano plastics effect on human salivary α-amylase structural alteration: Insights from an in vitro and in silico study

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.129286openalex-snapshot

Identification of natural xanthine oxidase inhibitors: Virtual screening, anti-xanthine oxidase activity, and interaction mechanism

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.129345openalex-snapshot

Recombinant production and characterization of a metal ion-independent Lysophospholipase from a hyperthermophilic archaeon Pyrococcus abyssi DSM25543

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.132033openalex-snapshot

Carbohydrate polymer degradation derivatives as possible natural mannanase inhibitors

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.135252openalex-snapshot

Staphylococcus aureus major cell division protein FtsZ assembly is inhibited by silibinin, a natural flavonolignan that also blocked bacterial growth and biofilm formation

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2025.140770openalex-snapshot

Screening of deoxyribonuclease I inhibitors from autodisplayed Fv-antibody library

inferred← citeshttps://doi.org/10.1016/j.ijpharm.2021.121409openalex-snapshot

A supramolecular thermosensitive gel of ketoconazole for ocular applications: In silico, in vitro, and ex vivo studies

inferred← citeshttps://doi.org/10.1016/j.ijpharm.2024.124493openalex-snapshot

Novel peptide and hyaluronic acid coated biomimetic liposomes for targeting bacterial infections and sepsis

inferred← citeshttps://doi.org/10.1016/j.imu.2024.101485openalex-snapshot

In-silico studies of hydroxyxanthone derivatives as potential pfDHFR and pfDHODH inhibitor by molecular docking, molecular dynamics simulation, MM-PBSA calculation and pharmacokinetics prediction

inferred← citeshttps://doi.org/10.1016/j.indcrop.2022.114830openalex-snapshot

Oviposition deterrence, larvicidal activity and docking of β-germacrene-D-4-ol obtained from leaves of Piper corcovadensis (Piperaceae) against Aedes aegypti

inferred← citeshttps://doi.org/10.1016/j.inoche.2022.109864openalex-snapshot

New Tin(IV) Schiff base complexes: synthesis, characterization and antibacterial investigation, docking and theoretical studies

inferred← citeshttps://doi.org/10.1016/j.insi.2025.100099openalex-snapshot

Targeting the untargetable: accelerated discovery of KRAS G12D inhibitors through a deep learning-enhanced in silico pipeline

inferred← citeshttps://doi.org/10.1016/j.insi.2025.100101openalex-snapshot

Identification of potent epidermal growth factor receptor (EGFR) inhibitors as potential lung cancer medications via virtual screening of 1,2,3-triazole containing pyridineamide derivatives

inferred← citeshttps://doi.org/10.1016/j.insi.2026.100263openalex-snapshot

In silico phytochemical profiling of Tulsi (Ocimum tenuiflorum) for potential anti-breast cancer activity

inferred← citeshttps://doi.org/10.1016/j.insi.2026.100389openalex-snapshot

Network pharmacology-driven computational exploration of cryptotanshinone targets in lung carcinoma

inferred← citeshttps://doi.org/10.1016/j.insi.2026.100397openalex-snapshot

In silico molecular docking analysis of phytochemicals from Phaseolus vulgaris against cancer-associated target proteins

inferred← citeshttps://doi.org/10.1016/j.insi.2026.100444openalex-snapshot

Ultra-large pharmacophore-guided screening identifies novel c-MET inhibitors with favorable energetics and residue-level interaction signatures

inferred← citeshttps://doi.org/10.1016/j.insi.2026.100523openalex-snapshot

Identification and evaluation of novel SGLT-2 inhibitors having anti-diabetic potential

inferred← citeshttps://doi.org/10.1016/j.insi.2026.100615openalex-snapshot

In silico screening of phenolic compounds as potential inhibitors of the mexab-oprm efflux pump of Pseudomonas aeruginosa

inferred← citeshttps://doi.org/10.1016/j.jare.2022.07.001openalex-snapshot

SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation

inferred← citeshttps://doi.org/10.1016/j.jep.2022.115753openalex-snapshot

Phytoconstituents of Datura metel extract improved motor coordination in haloperidol-induced cataleptic mice: Dual-target molecular docking and behavioural studies

inferred← citeshttps://doi.org/10.1016/j.jep.2023.116355openalex-snapshot

Iridoids from Morinda lucida, (Benth.) Rubiaceae, produced analgesic and anti-inflammatory activities via agonism at the kappa and delta opioid receptors, inhibition of COX-2 besides elevation of CAT and SOD activities

inferred← citeshttps://doi.org/10.1016/j.jep.2024.118223openalex-snapshot

Leonurus japonicus Houtt. modulates neuronal apoptosis in intracerebral hemorrhage: Insights from network pharmacology and molecular docking

inferred← citeshttps://doi.org/10.1016/j.jep.2024.119142openalex-snapshot

Interaction of Phyllanthus amarus extract and its lignans with human xenobiotic receptors, drug metabolizing enzymes and drug transporters

inferred← citeshttps://doi.org/10.1016/j.jgeb.2025.100561openalex-snapshot

Exploration of Canarium odontophyllum fruit phytoconstituents as potential candidates against epilepsy using in silico studies

inferred← citeshttps://doi.org/10.1016/j.jics.2026.103107openalex-snapshot

Substituent-controlled charge transfer in donor–π–acceptor thieno[2,3-d]pyrimidines: A computational study of electronic structure, nonlinear optical response, and EGFR binding

inferred← citeshttps://doi.org/10.1016/j.jksus.2020.101234openalex-snapshot

Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery

inferred← citeshttps://doi.org/10.1016/j.jksus.2020.101297openalex-snapshot

Evaluating the potency of Sulawesi propolis compounds as ACE-2 inhibitors through molecular docking for COVID-19 drug discovery preliminary study

inferred← citeshttps://doi.org/10.1016/j.jksus.2023.102933openalex-snapshot

The effect of red betel (Piper crocatum) water fraction as tyrosinase inhibitors: In vitro, molecular docking, and molecular dynamics studies

inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107545openalex-snapshot

Bioconformational modulation of a thymidine kinase enzyme ligand through F⋯HO intramolecular hydrogen bond

inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108119openalex-snapshot

Self-docking and cross-docking simulations of G protein-coupled receptor-ligand complexes: Impact of ligand type and receptor activation state

inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108434openalex-snapshot

Application of computational methods for class A GPCR Ligand discovery

inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108539openalex-snapshot

Exploring the interactions of antihistamine with retinoic acid receptor beta (RARB) by molecular dynamics simulations and genome-wide meta-analysis

inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109544openalex-snapshot

In silico approximation of the interactions of acetogenins isolated from the root of Annona purpurea with the mitochondrial complex I

inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109572openalex-snapshot

Target-level interpretability and diagnostic framework for molecular docking behavior in antimicrobial resistance research using probe ligands

inferred← citeshttps://doi.org/10.1016/j.jscs.2022.101504openalex-snapshot

The curative activity of some arylidene dihydropyrimidine hydrazone against Tobacco mosaic virus infestation

inferred← citeshttps://doi.org/10.1016/j.lddd.2026.100290openalex-snapshot

Screening & Identification of aromatase inhibitors from natural sources towards therapeutic management of breast cancer using computational simulations

inferred← citeshttps://doi.org/10.1016/j.medidd.2024.100176openalex-snapshot

Revealing key structural features for developing new agonists targeting δ opioid receptor: Combined machine learning and molecular modeling perspective

inferred← citeshttps://doi.org/10.1016/j.micpath.2025.107679openalex-snapshot

Interference of selected essential oils in modulating quorum sensing mechanism in Klebsiella pneumoniae

inferred← citeshttps://doi.org/10.1016/j.microc.2024.109997openalex-snapshot

Highly sensitive of an electrochemical DNA biosensor detection towards toxic dinoflagellates Alexandrium minutum (A. minutum)

inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130672openalex-snapshot

[MerDABCO-SO3H]Cl catalyzed synthesis, antimicrobial and antioxidant evaluation and molecular docking study of pyrazolopyranopyrimidines

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133103openalex-snapshot

Design and synthesis of novel tetrazolo quinoline bridged isatin derivatives as potential anticancer leads against MIA PaCa-2 human pancreatic cancer cell line

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133211openalex-snapshot

Synthesis and anticancer screening of some novel Pd-catalysed 3-methyl indole based analogues on Mia PaCa-2 cell line

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133411openalex-snapshot

Synthesis, antioxidant, antimicrobial, and molecular docking studies of some N-cinnamyl phenylacetamide and N-(3,7-dimethylocta-2,6-dien-1-yl) phenylacetamide derivatives

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133454openalex-snapshot

Design, synthesis, docking study, and anticancer evaluation of novel bis-thiazole derivatives linked to benzofuran or benzothiazole moieties as PI3k inhibitors and apoptosis inducers

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133833openalex-snapshot

HR-LCMS assisted phytochemical screening and an assessment of anticancer activity of Sargassum Squarrossum and Dictyota Dichotoma using in vitro and molecular docking approaches

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134137openalex-snapshot

Design, Synthesis, DFT, Molecular Docking, and Biological Evalution of Pyrazole Derivatives as Potent Acetyl Cholinestrease Inhibitors

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134772openalex-snapshot

Design, synthesis, docking studies and anticancer evaluation of spiro[indoline-3,4′-pyrano[2,3-c]pyrazole] derivatives on MIN-6 cancer cell line

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134829openalex-snapshot

Design, Synthesis and Anticancer Screening of Cu-Catalyzed SnAr Substituted Pyridine Bridged Ring Systems

inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136159openalex-snapshot

Molecular docking, in-vitro anticancer evaluation and ADME profiling of 7-Oxo Midostaurin

inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.137379openalex-snapshot

Design, synthesis, docking study, cytotoxicity evaluation, and PI3K inhibitory activity of Novel di-thiazoles, and bis(di-thiazoles)

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137547openalex-snapshot

Exploring the binding mechanism of Pomalidomide drug with CT-DNA: Insights from multi-spectroscopic, molecular docking and simulation studies

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138233openalex-snapshot

Synthesis of new pyridine-thiazolidin-4-one and pyridine-pyrazole-thiazolidin-4-one conjugates: Molecular modelling and docking as antimicrobial agents

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138465openalex-snapshot

Design, synthesis, and evaluation of anti-breast cancer activity of colchicine - combretastatin A-4 analogues containing quinoline as microtubule-targeting agents

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139005openalex-snapshot

Facile synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, IR and UV–visible spectra analyzes, ADMET and molecular docking studies of arylideneisoxazolone derivatives

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139193openalex-snapshot

Amelioration potential of synthetic oxime chemical cores against multiple sclerosis and Alzheimer's diseases: Evaluation in aspects of in silico and in vitro experiments

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139431openalex-snapshot

Synthesis of new pyrazine-pyrazole-thiazolidin-4-one and pyrazine-triazole-thiazolidin-4-one conjugates, molecular modelling and docking as antimicrobial agents

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139854openalex-snapshot

Some heterocycles connected to substituted piperazine by 1,3,4-oxadiazole linker: Design, synthesis, anticholinesterase and antioxidant activity

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140278openalex-snapshot

Investigation of cytotoxic indoleninyl-thiobarbiturate zwitterions as DNA targeting agents

inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142677openalex-snapshot

Targeted synthesis of alkylated coumarin derivatives as SARS-CoV-2 main protease inhibitors: Cascade addition, alkylation, molecular docking, and ADME evaluation

inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143935openalex-snapshot

Exploring tautomerism and bioactivity: Synthesis, structural elucidation, and in silico/in vitro assessment of 4-aminoantipyrine-derived Schiff bases

inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144208openalex-snapshot

Exploring Cu-catalyzed intramolecular cyclization for the synthesis of benzimidazo-pyrrolo[3,4-b]pyridines: In silico, DFT and in vitro anti-lung cancer study

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