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MM-GB(PB)SA Calculations of Protein-Ligand Binding Free Energies
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Acetyl barlerin from Barleria trispinosa induces chemopreventive NQO1 and attenuates LPS-induced inflammation: in vitro and molecular dynamic studies
inferred← citeshttps://doi.org/10.1080/07391102.2024.2331097openalex-snapshot
Computational identification of potential modulators of heme-regulated inhibitor (HRI) for pharmacological intervention against sickle cell disease
inferred← citeshttps://doi.org/10.1093/jisesa/iew008openalex-snapshot
Virtual Screening of Plant Volatile Compounds Reveals a High Affinity ofHylamorpha elegans(Coleoptera: Scarabaeidae) Odorant-Binding Proteins for Sesquiterpenes From Its Native Host
inferred← citeshttps://doi.org/10.1101/261537openalex-snapshot
Mutation in DsbA signal sequence hampers the SRP mechanism: A new strategy to combat virulence factor
inferred← citeshttps://doi.org/10.1111/cbdd.12983openalex-snapshot
Identification of natural inhibitors of Bcr‐Abl for the treatment of chronic myeloid leukemia
inferred← citeshttps://doi.org/10.1111/jfbc.14367openalex-snapshot
Evaluation of the active constituents of Nilavembu Kudineer for viral replication inhibition against SARS ‐ CoV ‐2: An approach to targeting RNA ‐dependent RNA polymerase ( RdRp )
inferred← citeshttps://doi.org/10.1134/s1070363224100190openalex-snapshot
Synthesis, Antioxidant, Antimicrobial, and Molecular Docking Evaluation of Some Newly 2-Thiopyrimidines and Thiopyrans Using 1-Cyclohexyl-3-(4-substituted-phenyl)prop-2-en-1-ones as Precursors
inferred← citeshttps://doi.org/10.1134/s1070428023070126openalex-snapshot
Facile Regioselective Synthesis, Molecular Dynamics Study, and Antioxidant Activity of Some 3′H,4H-Spiro[chromene-3,2′-[1,3,4]thiadiazol]-4-ones
inferred← citeshttps://doi.org/10.1139/cjm-2024-0155openalex-snapshot
Carvacrol, a monoterpenoid, binds quorum sensing proteins (LasI and LasR) and swarming motility protein BswR of Pseudomonas aeruginosa, resulting in loss of pathogenicity: an in silico approach
inferred← citeshttps://doi.org/10.1177/11779322221125605openalex-snapshot
Molecular Docking, Validation, Dynamics Simulations, and Pharmacokinetic Prediction of Phytochemicals Isolated From Croton dichogamus Against the HIV-1 Reverse Transcriptase
inferred← citeshttps://doi.org/10.12991/jrespharm.1634330openalex-snapshot
In silico design of potential HCV NS5B inhibitors: a comprehensive approach combining combinatorial library generation, ensemble docking, MM-GBSA calculations, QSAR model development, and molecular dynamics
inferred← citeshttps://doi.org/10.1371/journal.pone.0043985openalex-snapshot
Stapled BH3 Peptides against MCL-1: Mechanism and Design Using Atomistic Simulations
inferred← citeshttps://doi.org/10.1371/journal.pone.0137787openalex-snapshot
Polar Desolvation and Position 226 of Pancreatic and Neutrophil Elastases Are Crucial to their Affinity for the Kunitz-Type Inhibitors ShPI-1 and ShPI-1/K13L
inferred← citeshttps://doi.org/10.1371/journal.pone.0235030openalex-snapshot
In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation
inferred← citeshttps://doi.org/10.20944/preprints202404.0592.v1openalex-snapshot
Alkaloid Profiling and Anti-Cholinesterase Potential of Three Different Genera of Amaryllidaceae Collected in Ecuador: Urceolina Rchb., Clinanthus Herb., and Stenomesson Herb
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1056733/v1openalex-snapshot
Theoretical and Experimental Study of New Dihydroorotate Dehydrogenase and Tryparedoxin Peroxidase Inhibitors: One More Step in the Study of Leishmaniasis Infection
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1517448/v1openalex-snapshot
Identification of Plant-Based Drug-like Molecules as Potential Inhibitors against hACE2 and S-RBD of SARS-CoV-2 using Multi-step Molecular Docking and Dynamic Simulation Approach.
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2621916/v1openalex-snapshot
MAPK domain inhibition: Validation of the anti-angiogenic effects of curcumin from Curcuma longa in NDEA model of liver carcinoma in Wistar rats
inferred← citeshttps://doi.org/10.2174/0929867329666220610194919openalex-snapshot
Comparative Dynamic Features of Apo and Bound MDM2 Protein Reveal the Mechanism of Inhibitor Recognition for Anti-Cancer Activity
inferred← citeshttps://doi.org/10.2174/1871520619666190620120144openalex-snapshot
The Perplexity of Synergistic Duality: Inter-molecular Mechanisms of Communication in BCR-ABL1
inferred← citeshttps://doi.org/10.31254/phyto.2023.12607openalex-snapshot
Exploration of Secondary Metabolites in Flower-Petal Annona muricata as Agonists for Peroxisome Proliferator-Activated Receptor-Alpha (PPARα) for Liver Function
inferred← citeshttps://doi.org/10.3390/biom10091223openalex-snapshot
Elucidating the Inhibitory Effect of Resveratrol and Its Structural Analogs on Selected Nucleotide-Related Enzymes
inferred← citeshttps://doi.org/10.3390/biom12030448openalex-snapshot
Nature-Inspired O-Benzyl Oxime-Based Derivatives as New Dual-Acting Agents Targeting Aldose Reductase and Oxidative Stress
inferred← citeshttps://doi.org/10.3390/biom12070919openalex-snapshot
A Physics-Guided Neural Network for Predicting Protein–Ligand Binding Free Energy: From Host–Guest Systems to the PDBbind Database
inferred← citeshttps://doi.org/10.3390/biom9040133openalex-snapshot
Mutagenesis of DsbAss is Crucial for the Signal Recognition Particle Mechanism in Escherichia coli: Insights from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.3390/molecules26082383openalex-snapshot
An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor
inferred← citeshttps://doi.org/10.3390/molecules26092430openalex-snapshot
Coumarin-Chalcone Hybrids as Inhibitors of MAO-B: Biological Activity and In Silico Studies
inferred← citeshttps://doi.org/10.3390/molecules27061780openalex-snapshot
Folate Conjugated Polyethylene Glycol Probe for Tumor-Targeted Drug Delivery of 5-Fluorouracil
inferred← citeshttps://doi.org/10.3390/pr9010071openalex-snapshot
Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
inferred← citeshttps://doi.org/10.5005/jp-journals-10024-4053openalex-snapshot
Proteomic Network Identifies Host Molecular Mechanism and Therapeutic Target for Dentin Dysplasia with Potential Bioactives from Eschscholzia californica
inferred← citeshttps://doi.org/10.5812/jrps-151742openalex-snapshot
The Impact of United Kingdom SARS-CoV-2 Spike Mutations on Spike-ACE2 Interactions Investigated Through Molecular Dynamic Simulation
inferred← citeshttps://doi.org/10.61336/appj/22-1-11openalex-snapshot
Design, Synthesis, in Vitro and Molecular Dynamic Study of Antifungal Activity of the Alcoholic Extract of Sygysium aromaticum in Comparison to Some New Sulphonamide Derivatives
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