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Molecular docking

Substrate Recognition and Motion Mode Analyses of PFV Integrase in Complex with Viral DNA via Coarse-Grained Models

Jianping Hu, Ming Liu, Dianyong Tang, Shan Chang

The edible seaweed Laminaria japonica contains cholesterol analogues that inhibit lipid peroxidation and cyclooxygenase enzymes

Xingyu Lu, Amila A. Dissanayake, [ ... ], Muraleedharan G. Nair

Tau fibril with membrane lipids: Insight from computational modeling and simulations

Prechiel A. Barredo, Marvin Jose F. Fernandez, Christopher E. Ambe, Mannix P. Balanay

Elucidating the material basis and potential mechanisms of Ershiwuwei Lvxue Pill acting on rheumatoid arthritis by UPLC-Q-TOF/MS and network pharmacology

Chuan Liu, Fangfang Fan, [ ... ], Ya Tu

Thymidine phosphorylase and prostrate cancer cell proliferation inhibitory activities of synthetic 4-hydroxybenzohydrazides: In vitro, kinetic, and in silico studies

Sumaira Javaid, Syed Muhammad Saad, [ ... ], Atta-ur Rahman

Secondary metabolites of Trichoderma spp. as EGFR tyrosine kinase inhibitors: Evaluation of anticancer efficacy through computational approach

H.G. Gowtham, Prasanna D. Revanasiddappa, [ ... ], Shiva Prasad Kollur

Design and synthesis of multi-functional small-molecule based inhibitors of amyloid-β aggregation: Molecular modeling and in vitro evaluation

Awwad A. Radwan, Fars K. Alanazi, Mohammad Raish

Mitoxantrone and abacavir: An ALK protein-targeted in silico proposal for the treatment of non-small cell lung cancer

Juan Enrique Faya Castillo, Richard Junior Zapata Dongo, Paolo Alberto Wong Chero, Stefany Fiorella Infante Varillas

Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study

Huiyu Zhou, Mei Zhu, [ ... ], Juxian Wang

M^propred: A machine learning (ML) driven Web-App for bioactivity prediction of SARS-CoV-2 main protease (M^pro) antagonists

Nadim Ferdous, Mahjerin Nasrin Reza, [ ... ], A. K. M. Mohiuddin

Discovery of α-amylase and α-glucosidase dual inhibitors from NPASS database for management of Type 2 Diabetes Mellitus: A chemoinformatic approach

Wilberforce Ndarawit, Charles Otieno Ochieng, [ ... ], Njogu M. Kimani

Screening fructosamine-3-kinase (FN3K) inhibitors, a deglycating enzyme of oncogenic Nrf2: Human FN3K homology modelling, docking and molecular dynamics simulations

Narasimha M. Beeraka, Jin Zhang, [ ... ], Ruitai Fan

Investigation of alpha-glucosidase inhibition activity of Artabotrys sumatranus leaf extract using metabolomics, machine learning and molecular docking analysis

Dela Rosa, Berna Elya, [ ... ], Muhammad Imam Surya

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