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Molecular docking

Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents

Fatemeh Aghahosseini, Mohammad Bayat, [ ... ], Fatemeh Safari

Network analysis retrieving bioactive compounds from Spirulina (Arthrospira platensis) and their targets related to systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

Unveiling the anti-obesity potential of Kemuning (Murraya paniculata): A network pharmacology approach

Rizka Fatriani, Firda Agustin Kartika Pratiwi, [ ... ], Wisnu Ananta Kusuma

Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations

Gamal A. Mohamed, Hossam M. Abdallah, [ ... ], Abdulrahim A. Alzain

Novel coumarin-6-sulfonamide-chalcone hybrids as glutathione transferase P1-1 inhibitors

Ahmed Sabt, Stefanos Kitsos, [ ... ], Nikolaos E. Labrou

Elucidating the inhibitory mechanism of Zika virus NS2B-NS3 protease with dipeptide inhibitors: Insights from molecular docking and molecular dynamics simulations

Shahid Ullah, Farhan Ullah, [ ... ], Cao Yueguang

Exploring the most promising anti ‐ Depressant drug targeting Microtubule Affinity Receptor Kinase 4 involved in Alzheimer’s Disease through molecular docking and molecular dynamics simulation

S. Rehan Ahmad, Md. Zeyaullah, [ ... ], Abdelrhman A. G. Altijani

Quadruplex-duplex junction in LTR-III: A molecular insight into the complexes with BMH-21, namitecan and doxorubicin

Stefania Mazzini, Gigliola Borgonovo, [ ... ], Sabrina Dallavalle

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, [ ... ], Hari Prasad Lamichhane

In-silico discovery of common molecular signatures for which SARS-CoV-2 infections and lung diseases stimulate each other, and drug repurposing

Muhammad Habibulla Alamin, Md. Matiur Rahaman, [ ... ], Md. Nurul Haque Mollah

Network pharmacology and molecular-docking-based strategy to explore the potential mechanism of salidroside-inhibited oxidative stress in retinal ganglion cell

Peng Zhang, Hongxin Zhao, [ ... ], Fang Cao

Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions

Saudatu Chinade Ja’afaru, Adamu Uzairu, [ ... ], Nurul Absar

LSTM-driven drug design using SELFIES for target-focused de novo generation of HIV-1 protease inhibitor candidates for AIDS treatment

M. Taleb Albrijawi, Reda Alhajj

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