On the public citation graph

Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs

https://doi.org/10.3390/ijms24119289

0 signed · 165 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.

Claim with ORCID

Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.

See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<616::aid-jcc5>3.0.co;2-xopenalex-snapshot

Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules

inferredcites →https://doi.org/10.1002/bip.23337openalex-snapshot

Combination mode of antimalarial drug mefloquine and human serum albumin: Insights from spectroscopic and docking approaches

inferredcites →https://doi.org/10.1002/hlca.19950780216openalex-snapshot

The Decomposition of cis‐Fused Cyclopenteno‐1,2,4‐Trioxanes induced by Ferrous Salts and some oxophilic reagents

inferredcites →https://doi.org/10.1002/jcc.21256openalex-snapshot

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

inferredcites →https://doi.org/10.1002/jcc.21334openalex-snapshot

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

inferredcites →https://doi.org/10.1002/jcc.21707openalex-snapshot

PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints

inferredcites →https://doi.org/10.1002/prot.10465openalex-snapshot

Improved protein–ligand docking using GOLD

inferredcites →https://doi.org/10.1002/qua.20548openalex-snapshot

Relative stability of radicals derived from artemisinin: A semiempirical and DFT study

inferredcites →https://doi.org/10.1002/qua.21089openalex-snapshot

Solvent effects on the relative stability of radicals derived from artemisinin: DFT study using the PCM/COSMO approach

inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

inferredcites →https://doi.org/10.1007/978-1-4939-2269-7_19openalex-snapshot

Small-Molecule Library Screening by Docking with PyRx

inferredcites →https://doi.org/10.1007/s00044-013-0603-7openalex-snapshot

Ligand-based 3D-QSAR analysis and virtual screening in exploration of new scaffolds as Plasmodium falciparum glutathione reductase inhibitors

inferredcites →https://doi.org/10.1007/s00894-014-2278-5openalex-snapshot

AllerTOP v.2—a server for in silico prediction of allergens

inferredcites →https://doi.org/10.1007/s008940100013openalex-snapshot

Automated calculation of docking of artemisinin to heme

inferredcites →https://doi.org/10.1007/s11224-023-02142-yopenalex-snapshot

Design, synthesis, and in silico-in vitro antimalarial evaluation of 1,2,3-triazole-linked dihydropyrimidinone quinoline hybrids

inferredcites →https://doi.org/10.1007/s12272-015-0640-5openalex-snapshot

Role of computer-aided drug design in modern drug discovery

inferredcites →https://doi.org/10.1016/0014-4894(90)90037-dopenalex-snapshot

Pf155/RESA antigen is localized in dense granules of Plasmodium falciparum merozoites

inferredcites →https://doi.org/10.1016/0169-4758(96)80660-0openalex-snapshot

Second-generation antimalarial endoperoxides

inferredcites →https://doi.org/10.1016/j.arabjc.2011.07.001openalex-snapshot

Synthesis, characterization and antimalarial activity of hybrid 4-aminoquinoline-1,3,5-triazine derivatives

inferredcites →https://doi.org/10.1016/j.bioorg.2017.06.001openalex-snapshot

DFT/B3LYP calculations, in vitro cytotoxicity and antioxidant activities of steroidal pyrimidines and their interaction with HSA using molecular docking and multispectroscopic techniques

inferredcites →https://doi.org/10.1016/j.biosystems.2007.10.005openalex-snapshot

QSAR using evolved neural networks for the inhibition of mutant PfDHFR by pyrimethamine derivatives

inferredcites →https://doi.org/10.1016/j.bmc.2005.10.006openalex-snapshot

DFT study of the reductive decomposition of artemisinin

inferredcites →https://doi.org/10.1016/j.bmc.2018.05.041openalex-snapshot

Access to new highly potent antileukemia, antiviral and antimalarial agents via hybridization of natural products (homo)egonol, thymoquinone and artemisinin

inferredcites →https://doi.org/10.1016/j.compbiomed.2021.104415openalex-snapshot

Natural products for treatment of Plasmodium falciparum malaria: An integrated computational approach

inferredcites →https://doi.org/10.1016/j.crmeth.2021.100014openalex-snapshot

Folding non-homologous proteins by coupling deep-learning contact maps with I-TASSER assembly simulations

inferredcites →https://doi.org/10.1016/j.drudis.2016.08.009openalex-snapshot

The many roles of molecular complexity in drug discovery

inferredcites →https://doi.org/10.1016/j.drudis.2018.05.010openalex-snapshot

Machine learning in chemoinformatics and drug discovery

inferredcites →https://doi.org/10.1016/j.ejmech.2013.10.011openalex-snapshot

Synthesis and biological evaluation of novel ferrocene–naphthoquinones as antiplasmodial agents

inferredcites →https://doi.org/10.1016/j.ejmech.2014.08.053openalex-snapshot

1H-1,2,3-triazole tethered mono- and bis-ferrocenylchalcone-β-lactam conjugates: Synthesis and antimalarial evaluation

inferredcites →https://doi.org/10.1016/j.ejmech.2014.11.016openalex-snapshot

Synthesis and in vitro biological evaluation of dihydroartemisinyl-chalcone esters

inferredcites →https://doi.org/10.1016/j.ejmech.2015.03.045openalex-snapshot

Synthesis and in vitro antiplasmodial evaluation of 7-chloroquinoline–chalcone and 7-chloroquinoline–ferrocenylchalcone conjugates

inferredcites →https://doi.org/10.1016/j.ejmech.2022.114774openalex-snapshot

N-sulfonylpiperidinedispiro-1,2,4,5-tetraoxanes exhibit potent in vitro antiplasmodial activity and in vivo efficacy in mice infected with P. berghei ANKA

inferredcites →https://doi.org/10.1016/j.ejmech.2022.115043openalex-snapshot

Discovery of potent Plasmodium falciparum protein kinase 6 (PfPK6) inhibitors with a type II inhibitor pharmacophore

inferredcites →https://doi.org/10.1016/j.eswa.2016.12.008openalex-snapshot

Automatic selection of molecular descriptors using random forest: Application to drug discovery

inferredcites →https://doi.org/10.1016/j.exppara.2015.06.016openalex-snapshot

Synthesis, antimalarial activity and molecular docking of hybrid 4-aminoquinoline-1,3,5-triazine derivatives

inferredcites →https://doi.org/10.1016/j.exppara.2016.01.010openalex-snapshot

Design, synthesis and antimalarial screening of some hybrid 4-aminoquinoline-triazine derivatives against pf-DHFR-TS

inferredcites →https://doi.org/10.1016/j.heliyon.2020.e05032openalex-snapshot

Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives

inferredcites →https://doi.org/10.1016/j.jchromb.2007.12.005openalex-snapshot

Determination of CQP propionic acid in rat plasma and study of pharmacokinetics of CQP propionic acid in rats by liquid chromatography

inferredcites →https://doi.org/10.1016/j.jinorgbio.2007.12.004openalex-snapshot

Recent advances in understanding the mechanism of hemozoin (malaria pigment) formation

inferredcites →https://doi.org/10.1016/j.jlumin.2017.08.007openalex-snapshot

Molecular interaction between human serum albumin (HSA) and phloroglucinol derivative that shows selective anti-proliferative potential

inferredcites →https://doi.org/10.1016/j.jphotobiol.2016.06.025openalex-snapshot

Characterizing the binding interaction between antimalarial artemether (AMT) and bovine serum albumin (BSA): Spectroscopic and molecular docking methods

inferredcites →https://doi.org/10.1016/j.lfs.2006.11.008openalex-snapshot

Antimalarial drugs inhibiting hemozoin (β-hematin) formation: A mechanistic update

inferredcites →https://doi.org/10.1016/j.molbiopara.2006.06.013openalex-snapshot

Gene disruptions demonstrate independent roles for the four falcipain cysteine proteases of Plasmodium falciparum

inferredcites →https://doi.org/10.1016/j.molimm.2012.05.011openalex-snapshot

Structural and immunologic characterization of bovine, horse, and rabbit serum albumins

inferredcites →https://doi.org/10.1016/j.saa.2010.11.002openalex-snapshot

Investigation of ketoprofen binding to human serum albumin by spectral methods

inferredcites →https://doi.org/10.1016/j.saa.2019.117158openalex-snapshot

Spectroscopic methodologies and molecular docking studies on the interaction of antimalarial drug piperaquine and its metabolites with human serum albumin

inferredcites →https://doi.org/10.1016/s0022-2836(95)80037-9openalex-snapshot

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

inferredcites →https://doi.org/10.1016/s0026-895x(25)10691-3openalex-snapshot

The Characterization of Two Specific Drug Binding Sites on Human Serum Albumin

inferredcites →https://doi.org/10.1016/s0092-8674(04)00449-0openalex-snapshot

Calcium and a Calcium-Dependent Protein Kinase Regulate Gamete Formation and Mosquito Transmission in a Malaria Parasite

inferredcites →https://doi.org/10.1016/s0959-440x(02)00306-8openalex-snapshot

Ab initio protein structure prediction

inferredcites →https://doi.org/10.1021/acs.chemrev.9b00472openalex-snapshot

Peptide-Based Vaccines: Current Progress and Future Challenges

inferredcites →https://doi.org/10.1021/acs.jcim.8b00532openalex-snapshot

ADMETopt: A Web Server for ADMET Optimization in Drug Design via Scaffold Hopping

inferredcites →https://doi.org/10.1021/acs.jnatprod.5b00947openalex-snapshot

Feeling Nature’s PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS)

inferredcites →https://doi.org/10.1021/acsmedchemlett.8b00389openalex-snapshot

Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance

inferredcites →https://doi.org/10.1021/acsomega.0c01256openalex-snapshot

β-Carboline Derivatives Tackling Malaria: Biological Evaluation and Docking Analysis

inferredcites →https://doi.org/10.1021/acsomega.9b04095openalex-snapshot

Interaction between the Antimalarial Drug Dispiro-Tetraoxanes and Human Serum Albumin: A Combined Study with Spectroscopic Methods and Computational Studies

inferredcites →https://doi.org/10.1021/ar000033jopenalex-snapshot

Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models

inferredcites →https://doi.org/10.1021/bi500060hopenalex-snapshot

Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Falcipain-2 Inhibition by the Epoxysuccinate E64

inferredcites →https://doi.org/10.1021/bm100814nopenalex-snapshot

Interactions between Antimalarial Indolone-N-oxide Derivatives and Human Serum Albumin

inferredcites →https://doi.org/10.1021/ci300566nopenalex-snapshot

Encoding Protein–Ligand Interaction Patterns in Fingerprints and Graphs

inferredcites →https://doi.org/10.1021/ja973080oopenalex-snapshot

Unified Mechanistic Framework for the Fe(II)-Induced Cleavage of Qinghaosu and Derivatives/Analogues. The First Spin-Trapping Evidence for the Previously Postulated Secondary C-4 Radical

inferredcites →https://doi.org/10.1021/jm0603365openalex-snapshot

Comparison of Shape-Matching and Docking as Virtual Screening Tools

inferredcites →https://doi.org/10.1021/jm901137jopenalex-snapshot

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

inferredcites →https://doi.org/10.1021/np030277nopenalex-snapshot

Cytotoxic and Antimalarial β-Carboline Alkaloids from the Roots of Eurycoma longifolia

inferredcites →https://doi.org/10.1038/1869openalex-snapshot

Crystal structure of human serum albumin complexed with fatty acid reveals an asymmetric distribution of binding sites

inferredcites →https://doi.org/10.1038/nrd.2018.168openalex-snapshot

Drug repurposing: progress, challenges and recommendations

inferredcites →https://doi.org/10.1038/nsb921openalex-snapshot

Insights into antifolate resistance from malarial DHFR-TS structures

inferredcites →https://doi.org/10.1038/s41577-019-0209-5openalex-snapshot

Antibodies against Plasmodium falciparum malaria at the molecular level

inferredcites →https://doi.org/10.1038/s41598-017-15571-7openalex-snapshot

Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration

inferredcites →https://doi.org/10.1038/s41598-017-16154-2openalex-snapshot

Ferroquine, the next generation antimalarial drug, has antitumor activity

inferredcites →https://doi.org/10.1038/s41598-017-16866-5openalex-snapshot

Prevalence of mutations linked to antimalarial resistance in Plasmodium falciparum from Chhattisgarh, Central India: A malaria elimination point of view

inferredcites →https://doi.org/10.1038/s41598-019-51604-zopenalex-snapshot

Antimalarial Quinoline Drugs Inhibit β-Hematin and Increase Free Hemin Catalyzing Peroxidative Reactions and Inhibition of Cysteine Proteases

inferredcites →https://doi.org/10.1038/s41598-020-80722-2openalex-snapshot

Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay

inferredcites →https://doi.org/10.1038/s42003-023-04599-3openalex-snapshot

Assessment of the drugability of initial malaria infection through miniaturized sporozoite assays and high-throughput screening

inferredcites →https://doi.org/10.1038/s42256-020-00236-4openalex-snapshot

Drug discovery with explainable artificial intelligence

inferredcites →https://doi.org/10.1038/srep42717openalex-snapshot

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

inferredcites →https://doi.org/10.1055/a-1974-9028openalex-snapshot

Molecular Docking Studies of Rifampicin – rpoB complex: Repurposing Drug Design Implications for against Plasmodium falciparum Malaria through a Computational Approach

inferredcites →https://doi.org/10.1063/5.0014475openalex-snapshot

Scalable molecular dynamics on CPU and GPU architectures with NAMD

inferredcites →https://doi.org/10.1073/pnas.1204556109openalex-snapshot

Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target

inferredcites →https://doi.org/10.1073/pnas.1316709110openalex-snapshot

Impact of trehalose transporter knockdown on Anopheles gambiae stress adaptation and susceptibility to Plasmodium falciparum infection

inferredcites →https://doi.org/10.1073/pnas.1523573113openalex-snapshot

Dynamical network of residue–residue contacts reveals coupled allosteric effects in recognition, catalysis, and mutation

inferredcites →https://doi.org/10.1073/pnas.55.6.1511openalex-snapshot

Reactions of quinine, chloroquine, and quinacrine with DNA and their effects on the DNA and RNA polymerase reactions.

inferredcites →https://doi.org/10.1073/pnas.93.21.11865openalex-snapshot

On the molecular mechanism of chloroquine's antimalarial action.

inferredcites →https://doi.org/10.1074/jbc.m110.122275openalex-snapshot

Glutathione Reductase-null Malaria Parasites Have Normal Blood Stage Growth but Arrest during Development in the Mosquito

inferredcites →https://doi.org/10.1080/07391102.2014.971429openalex-snapshot

Homology modeling: an important tool for the drug discovery

inferredcites →https://doi.org/10.1080/07391102.2014.979231openalex-snapshot

Origins of the specificity of inhibitor P218 toward wild-type and mutantPfDHFR: a molecular dynamics analysis

inferredcites →https://doi.org/10.1080/07391102.2020.1713215openalex-snapshot

Exploring the combination characteristics of lumefantrine, an antimalarial drug and human serum albumin through spectroscopic and molecular docking studies

inferredcites →https://doi.org/10.1080/17460441.2016.1190706openalex-snapshot

Using reverse docking for target identification and its applications for drug discovery

inferredcites →https://doi.org/10.1080/17460441.2021.1884065openalex-snapshot

Ligand efficiency indices for effective drug discovery: a unifying vector formulation

inferredcites →https://doi.org/10.1093/bioinformatics/btt055openalex-snapshot

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

inferredcites →https://doi.org/10.1093/bioinformatics/btx345openalex-snapshot

Protein–Sol: a web tool for predicting protein solubility from sequence

inferredcites →https://doi.org/10.1093/bioinformatics/bty707openalex-snapshot

admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties

inferredcites →https://doi.org/10.1093/nar/gkab255openalex-snapshot

ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

inferredcites →https://doi.org/10.1093/nar/gkac389openalex-snapshot

PrankWeb 3: accelerated ligand-binding site predictions for experimental and modelled protein structures

inferredcites →https://doi.org/10.1093/nar/gkg512openalex-snapshot

CASTp: Computed Atlas of Surface Topography of proteins

inferredcites →https://doi.org/10.1093/nar/gkl282openalex-snapshot

CASTp: computed atlas of surface topography of proteins with structural and topographical mapping of functionally annotated residues

inferredcites →https://doi.org/10.1093/nar/gkm958openalex-snapshot

DrugBank: a knowledgebase for drugs, drug actions and drug targets

inferredcites →https://doi.org/10.1093/nar/gkv342openalex-snapshot

I-TASSER server: new development for protein structure and function predictions

inferredcites →https://doi.org/10.1093/nar/gkx1037openalex-snapshot

DrugBank 5.0: a major update to the DrugBank database for 2018

inferredcites →https://doi.org/10.1093/nar/gkz424openalex-snapshot

PrankWeb: a web server for ligand binding site prediction and visualization

inferredcites →https://doi.org/10.1101/cshperspect.a025619openalex-snapshot

Antimalarial Drug Resistance: A Threat to Malaria Elimination

inferredcites →https://doi.org/10.1107/s205979831701470xopenalex-snapshot

Crystal structures of serum albumins from domesticated ruminants and their complexes with 3,5-diiodosalicylic acid

inferredcites →https://doi.org/10.1107/s2059798322002157openalex-snapshot

The X-ray crystallography phase problem solved thanks to AlphaFold and RoseTTAFold models: a case-study report

inferredcites →https://doi.org/10.1109/icoict49345.2020.9166158openalex-snapshot

QSAR Study of Fusidic Acid Derivative as Anti-Malaria Agents by using Artificial Neural Network-Genetic Algorithm

inferredcites →https://doi.org/10.1111/mmi.13466openalex-snapshot

Invasion of hepatocytes by Plasmodium sporozoites requires cGMP‐dependent protein kinase and calcium dependent protein kinase 4

inferredcites →https://doi.org/10.1126/science.abj8754openalex-snapshot

Accurate prediction of protein structures and interactions using a three-track neural network

inferredcites →https://doi.org/10.1128/aac.01717-08openalex-snapshot

Pharmacokinetics and Ex Vivo Pharmacodynamic Antimalarial Activity of Dihydroartemisinin-Piperaquine in Patients with Uncomplicated Falciparum Malaria in Vietnam

inferredcites →https://doi.org/10.1128/iai.72.10.6095-6105.2004openalex-snapshot

Correct Promoter Control Is Needed for Trafficking of the Ring-Infected Erythrocyte Surface Antigen to the Host Cytosol in Transfected Malaria Parasites

inferredcites →https://doi.org/10.1128/jcm.25.12.2347-2354.1987openalex-snapshot

Absence of antigenic diversity in Pf155, a major parasite antigen in membranes of erythrocytes infected with Plasmodium falciparum

inferredcites →https://doi.org/10.1155/2016/6760830openalex-snapshot

An Introduction to B-Cell Epitope Mapping and In Silico Epitope Prediction

inferredcites →https://doi.org/10.1155/2022/5886687openalex-snapshot

Computational Clues of Immunogenic Hotspots in Plasmodium falciparum Erythrocytic Stage Vaccine Candidate Antigens: In Silico Approach

inferredcites →https://doi.org/10.1179/2047773213y.0000000084openalex-snapshot

The pathogenesis of malaria: a new perspective

inferredcites →https://doi.org/10.1182/blood-2002-01-0101openalex-snapshot

Plasmodium falciparum cysteine protease falcipain-2 cleaves erythrocyte membrane skeletal proteins at late stages of parasite development

inferredcites →https://doi.org/10.1186/1471-2105-8-4openalex-snapshot

VaxiJen: a server for prediction of protective antigens, tumour antigens and subunit vaccines

inferredcites →https://doi.org/10.1186/1475-2875-2-26openalex-snapshot

The relationship of physico-chemical properties and structure to the differential antiplasmodial activity of the cinchona alkaloids

inferredcites →https://doi.org/10.1186/1758-2946-3-33openalex-snapshot

Open Babel: An open chemical toolbox

inferredcites →https://doi.org/10.1186/s12936-019-2724-zopenalex-snapshot

The past, present and future of anti-malarial medicines

inferredcites →https://doi.org/10.1186/s13321-018-0258-yopenalex-snapshot

Mordred: a molecular descriptor calculator

inferredcites →https://doi.org/10.12793/tcp.2019.27.2.59openalex-snapshot

A review of computational drug repurposing

inferredcites →https://doi.org/10.1371/journal.pcbi.1007025openalex-snapshot

Deep Learning-driven research for drug discovery: Tackling Malaria

inferredcites →https://doi.org/10.1371/journal.pone.0008834openalex-snapshot

Molecular Interaction Studies of Trimethoxy Flavone with Human Serum Albumin

inferredcites →https://doi.org/10.1371/journal.ppat.1008373openalex-snapshot

Structure and mechanism of monoclonal antibody binding to the junctional epitope of Plasmodium falciparum circumsporozoite protein

inferredcites →https://doi.org/10.1517/14656561003733599openalex-snapshot

Current knowledge and challenges of antimalarial drugs for treatment and prevention in pregnancy

inferredcites →https://doi.org/10.2174/1386207318666150803141219openalex-snapshot

Artificial Neural Network Methods Applied to Drug Discovery for Neglected Diseases

inferredcites →https://doi.org/10.2174/1573409916666191226103000openalex-snapshot

Multiple-targets Directed Screening of Flavonoid Compounds from Citrus Species to find out Antimalarial Lead with Predicted Mode of Action: An In Silico and Whole Cell-based In vitro Approach

inferredcites →https://doi.org/10.2217/fmb.10.136openalex-snapshot

Antimalarial Drugs: Modes Of Action And Mechanisms Of Parasite Resistance

inferredcites →https://doi.org/10.3389/fchem.2019.00773openalex-snapshot

Integrative Multi-Kinase Approach for the Identification of Potent Antiplasmodial Hits

inferredcites →https://doi.org/10.3389/fimmu.2022.908459openalex-snapshot

Comprehending B-Cell Epitope Prediction to Develop Vaccines and Immunodiagnostics

inferredcites →https://doi.org/10.3389/fmolb.2022.1070080openalex-snapshot

Microsecond-long simulation reveals the molecular mechanism for the dual inhibition of falcipain-2 and falcipain-3 by antimalarial lead compounds

inferredcites →https://doi.org/10.3389/fphar.2021.759220openalex-snapshot

Bioactivities and Structure–Activity Relationships of Fusidic Acid Derivatives: A Review

inferredcites →https://doi.org/10.3390/insects13111070openalex-snapshot

Anopheles gambiae Trehalase Inhibitors for Malaria Vector Control: A Molecular Docking and Molecular Dynamics Study

inferredcites →https://doi.org/10.3390/molecules24010188openalex-snapshot

Discorhabdin N, a South African Natural Compound, for Hsp72 and Hsc70 Allosteric Modulation: Combined Study of Molecular Modeling and Dynamic Residue Network Analysis

inferredcites →https://doi.org/10.3390/molecules25040904openalex-snapshot

Understanding the Pyrimethamine Drug Resistance Mechanism via Combined Molecular Dynamics and Dynamic Residue Network Analysis

inferredcites →https://doi.org/10.3390/molecules25133013openalex-snapshot

New Frontiers on Human Safe Insecticides and Fungicides: An Opinion on Trehalase Inhibitors

inferredcites →https://doi.org/10.3390/physchem1030017openalex-snapshot

A Computational Study of Molecular Mechanism of Chloroquine Resistance by Chloroquine Resistance Transporter Protein of Plasmodium falciparum via Molecular Modeling and Molecular Simulations

inferredcites →https://doi.org/10.6026/97320630008369openalex-snapshot

Molecular modeling and evaluation of binding mode and affinity of artemisinin-quinine hybrid and its congeners with Fe-protoporphyrin-IX as a putative receptor

inferredcites →https://doi.org/10.7164/antibiotics.43.722openalex-snapshot

Trehalase inhibitors, validoxylamine A and related compounds as insecticides.

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4637912openalex-extracted

In-Silico Studies of Hydroxyxanthone Derivatives as Potential pfDHFR and pfDHODH Inhibitor by Molecular Docking, Molecular Dynamics Simulation, MM-PBSA Calculation and Pharmacokinetic Analysis

inferred← citeshttps://doi.org/10.1002/slct.73797openalex-snapshot

Repurposing of Neurological Drugs as Antimalarials: A Molecular Docking, MD Simulation, and MM/PBSA‐Guided Network Pharmacology Approach

inferred← citeshttps://doi.org/10.1007/978-1-0716-4949-7_10openalex-snapshot

Molegro Virtual Docker for Docking Screens

inferred← citeshttps://doi.org/10.1007/978-3-031-68419-7_13openalex-snapshot

Drug Repositioning as an Antiviral Strategy Against Emerging Viruses

inferred← citeshttps://doi.org/10.1007/s00894-025-06303-0openalex-snapshot

Malaria parasite cysteine and aspartic proteases as key drug targets for antimalarial therapy

inferred← citeshttps://doi.org/10.1007/s00894-025-06487-5openalex-snapshot

Conceptual density functional theory in drug discovery: an overview

inferred← citeshttps://doi.org/10.1007/s10822-025-00674-5openalex-snapshot

Identification of hub necroptosis-related targets and discovery of potential natural inhibitors in ulcerative colitis based on bioinformatics and computer-aided drug design

inferred← citeshttps://doi.org/10.1007/s12247-026-10615-wopenalex-snapshot

Benzimidazole Derivative as a Promising Targeted Therapeutic for Lung Cancer: In-Silico Approaches

inferred← citeshttps://doi.org/10.1007/s40203-025-00508-0openalex-snapshot

Network pharmacology, molecular docking and molecular dynamics simulation suggest CE-326597 as an antimalarial molecule

inferred← citeshttps://doi.org/10.1016/b978-0-443-16013-4.00009-9openalex-snapshot

Targeting epitranscriptomics for novel drug development

inferred← citeshttps://doi.org/10.1016/j.bbrc.2025.152725openalex-snapshot

Anti-malarial potential of novel aminoalkylated eugenol derivatives: synthesis, in-vitro, in-silico evaluation and mechanistic profiling

inferred← citeshttps://doi.org/10.1016/j.dscb.2023.100094openalex-snapshot

Reversing memory/cognitive impairment with medicinal plants targeting inflammation and its crosstalk with other pathologies

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.mam.2023.101222openalex-snapshot

Computational methods in glaucoma research: Current status and future outlook

inferred← citeshttps://doi.org/10.1016/j.nexres.2026.102455openalex-snapshot

The role of molecular docking and network pharmacology in antimalarial drug discovery

inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102661openalex-snapshot

Synthesis, antimalarial activity, and molecular docking of some novel pyridinone derivatives containing benzylpiperazine substituents

inferred← citeshttps://doi.org/10.1080/07391102.2023.2275174openalex-snapshot

Structure-based virtual screening, molecular simulation and free energy calculations of traditional Chinese medicine, ZINC database revealed potent inhibitors of estrogen-receptor α (ERα)

inferred← citeshttps://doi.org/10.1080/07391102.2025.2516757openalex-snapshot

Revisiting Plasmodium falciparum P-type ATPase 4 in malarial: ADMET, mutation effect, and molecular simulation studies of potential inhibitors

inferred← citeshttps://doi.org/10.2174/0115734072327345241121185704openalex-snapshot

A Comprehensive Review on Integrated Approach for Discovery and Development of Novel Bioactive Compounds: From Natural Resources to Targeted Therapeutics

inferred← citeshttps://doi.org/10.2174/9798898812164125080006openalex-snapshot

Advancing Drug Discovery through Molecular Dynamics Simulations: A Comprehensive Approach

inferred← citeshttps://doi.org/10.3389/fmolb.2024.1413214openalex-snapshot

Active and machine learning-enhanced discovery of new FGFR3 inhibitor, Rhapontin, through virtual screening of receptor structures and anti-cancer activity assessment

inferred← citeshttps://doi.org/10.3389/fvets.2023.1340126openalex-snapshot

Structure-based virtual screening and molecular dynamics studies to explore potential natural inhibitors against 3C protease of foot-and-mouth disease virus

inferred← citeshttps://doi.org/10.3390/ijms241411671openalex-snapshot

MD–Ligand–Receptor: A High-Performance Computing Tool for Characterizing Ligand–Receptor Binding Interactions in Molecular Dynamics Trajectories

inferred← citeshttps://doi.org/10.3390/ph18030424openalex-snapshot

The Importance of Murine Models in Determining In Vivo Pharmacokinetics, Safety, and Efficacy in Antimalarial Drug Discovery

inferred← citeshttps://doi.org/10.4103/bbrj.bbrj_25_26openalex-snapshot

In silico Guided Design of a Synthetic Peptide Vaccine Construct from Intrinsically Disordered Regions of the Group Specific Antigen Polyprotein

inferred← citeshttps://doi.org/10.4103/bbrj.bbrj_271_24openalex-snapshot

Immunoinformatic-Based Mapping of Cytotoxic T-Cell Epitopes of Overexpressed Proteins in Four High-mortality Cancers Determined Through Gene Expression Analysis

inferred← citeshttps://doi.org/10.55041/ijsrem25974openalex-snapshot

Comparative Study of Imaginary Compounds against Plasmodium Falciparum

inferred← citeshttps://doi.org/10.56808/3027-7922.3018openalex-snapshot

Molecular docking, molecular dynamics simulation, and in vitro evaluation of hydroxythioxanthone derivatives as antimalarial agents

Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.