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Molecular docking

Computational Insights into the Inhibitory Mechanism of Human AKT1 by an Orally Active Inhibitor, MK-2206

Mohd Rehan, Mohd A. Beg, [ ... ], Galila F. Zaher

Anti-Prion Activity of a Panel of Aromatic Chemical Compounds: In Vitro and In Silico Approaches

Natalia C. Ferreira, Icaro A. Marques, [ ... ], Yraima Cordeiro

Evaluating Molecular Mechanism of Hypotensive Peptides Interactions with Renin and Angiotensin Converting Enzyme

Rong He, Rotimi E. Aluko, Xing-Rong Ju

Inhibition of P-Glycoprotein by HIV Protease Inhibitors Increases Intracellular Accumulation of Berberine in Murine and Human Macrophages

Weibin Zha, Guangji Wang, [ ... ], Huiping Zhou

Structural Analysis of Viral Infectivity Factor of HIV Type 1 and Its Interaction with A3G, EloC and EloB

Kauê Santana da Costa, Elcio Leal, [ ... ], Jerônimo Lameira

Triazoloquinazolines as a new class of potent α-glucosidase inhibitors: in vitro evaluation and docking study

Hatem A. Abuelizz, El Hassane Anouar, [ ... ], Rashad Al-Salahi

Exploration of Novel Inhibitors for Bruton’s Tyrosine Kinase by 3D QSAR Modeling and Molecular Dynamics Simulation

Rohit Bavi, Raj Kumar, Light Choi, Keun Woo Lee

Androgen and Progesterone Receptors Are Targets for Bisphenol A (BPA), 4-Methyl-2,4-bis-(P-Hydroxyphenyl)Pent-1-Ene—A Potent Metabolite of BPA, and 4-Tert-Octylphenol: A Computational Insight

Mohd Rehan, Ejaz Ahmad, [ ... ], Mohd A. Beg

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, [ ... ], Daniel Glossman-Mitnik

AMPK modulatory activity of olive–tree leaves phenolic compounds: Bioassay-guided isolation on adipocyte model and in silico approach

Cecilia Jiménez-Sánchez, Mariló Olivares-Vicente, [ ... ], Vicente Micol

Toll-Like Receptor 7 Agonists: Chemical Feature Based Pharmacophore Identification and Molecular Docking Studies

Hui Yu, Hongwei Jin, [ ... ], Yongchun Yu

Inhibition of HEWL fibril formation by taxifolin: Mechanism of action

Mohsen Mahdavimehr, Ali Akbar Meratan, [ ... ], Mohsen Nemat-Gorgani

In Vitro, In Silico and In Vivo Studies of Ursolic Acid as an Anti-Filarial Agent

Komal Kalani, Vikas Kushwaha, [ ... ], Santosh Kumar Srivastava

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