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Molecular docking

Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies

Tagyedeen H. Shoaib, Walaa Ibraheem, [ ... ], Abdulrahim A. Alzain

A comprehensive protein interaction map and druggability investigation prioritized dengue virus NS1 protein as promising therapeutic candidate

Qurrat ul Ain Farooq, Sara Aiman, [ ... ], Chunhua Li

Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

In-vitro high-throughput library screening—Kinetics and molecular docking studies of potent inhibitors of α-glucosidase

Majid Ali, Khuram Malik, [ ... ], Khaled S. Alshaibari

Computer simulation approach to the identification of visfatin-derived angiogenic peptides

Ji Myung Choi, Srimai Vuppala, [ ... ], Bo Sun Joo

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

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

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

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

Identification of some bioactive compounds from Trignonella foenumgraecum as possible inhibitors of PPAR_ϒ for diabetes treatment through molecular docking studies, pharmacophore modelling and ADMET profiling: An in-silico study

Olayinka Sunday Okoh, AbdulbasitHaliru Yakubu, [ ... ], Obasi Uche. Orji

A predicted structure of NADPH Oxidase 1 identifies key components of ROS generation and strategies for inhibition

Yezhou Liu, Shiyu Liang, [ ... ], Richard D. Ye

In silico elucidation of potential drug targets against oxygenase domain of Human eNOS Dysfunction

Abbeha Malik, Muhammad Nasir Iqbal, [ ... ], Sheikh Arslan Sehgal

Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations

Mouna Baassi, Mohamed Moussaoui, [ ... ], Said Belaaouad

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