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Molecular docking

Molecular Features Related to HIV Integrase Inhibition Obtained from Structure- and Ligand-Based Approaches

Luciana L. de Carvalho, Vinícius G. Maltarollo, [ ... ], Albérico B. F. da Silva

Synthesis and Evaluation of Novel Triterpene Analogues of Ursolic Acid as Potential Antidiabetic Agent

Panpan Wu, Jie Zheng, [ ... ], Kun Zhang

Antihypertensive activity, toxicity and molecular docking study of newly synthesized xanthon derivatives (xanthonoxypropanolamine)

Omprakash Goshain, Bahar Ahmed

Optimization of Substituted 6-Salicyl-4-Anilinoquinazoline Derivatives as Dual EGFR/HER2 Tyrosine Kinase Inhibitors

Dong-Dong Li, Ya-Juan Qin, [ ... ], Hai-Liang Zhu

Species Used for Drug Testing Reveal Different Inhibition Susceptibility for 17beta-Hydroxysteroid Dehydrogenase Type 1

Gabriele Möller, Bettina Husen, [ ... ], Jerzy Adamski

Unraveling Comparative Anti-Amyloidogenic Behavior of Pyrazinamide and D-Cycloserine: A Mechanistic Biophysical Insight

Sumit Kumar Chaturvedi, Nida Zaidi, [ ... ], Rizwan Hasan Khan

Search for β₂ Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations

Qifeng Bai, Yonghua Shao, [ ... ], Xiaojun Yao

Comprehensive in silico analyses of flavonoids elucidating the drug properties against kidney disease by targeting AIM2

Mahmoud Kandeel, Muhammad Nasir Iqbal, [ ... ], Sheikh Arslan Sehgal

Network pharmacology integrated molecular dynamics reveals the bioactive compounds and potential targets of Tinospora crispa Linn. as insulin sensitizer

Ummu Mastna Zuhri, Erni Hernawati Purwaningsih, Fadilah Fadilah, Nancy Dewi Yuliana

The Crystal Structure of PPIL1 Bound to Cyclosporine A Suggests a Binding Mode for a Linear Epitope of the SKIP Protein

Christian M. Stegmann, Reinhard Lührmann, Markus C. Wahl

Combining empirical knowledge, in silico molecular docking and ADMET profiling to identify therapeutic phytochemicals from Brucea antidysentrica for acute myeloid leukemia

Lemessa Etana Bultum, Gemechu Bekele Tolossa, Doheon Lee

Structural Characterization of the Binding Interactions of Various Endogenous Estrogen Metabolites with Human Estrogen Receptor α and β Subtypes: A Molecular Modeling Study

Pan Wang, Campbell McInnes, Bao Ting Zhu

Modeling-Enabled Characterization of Novel NLRX1 Ligands

Pinyi Lu, Raquel Hontecillas, [ ... ], Josep Bassaganya-Riera

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