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Molecular docking

In-silico discovery of dual active molecule to restore synaptic wiring against autism spectrum disorder via HDAC2 and H3R inhibition

Anupam Raja, Nishant Shekhar, [ ... ], Bikash Medhi

Computational and In silico study of novel fungicides against combating root rot, gray mold, fusarium wilt, and cereal rust

Mollah Naimuzzaman, Md Mahabub Hasan, [ ... ], Jamal Uddin

Network pharmacology and molecular docking reveal the effective substances and active mechanisms of Dalbergia Odoriferain protecting against ischemic stroke

Kedi Liu, Xingru Tao, [ ... ], Miaomiao Xi

Identification of a Novel Di-D-Fructofuranose 1,2’:2,3’ Dianhydride (DFA III) Hydrolysis Enzyme from Arthrobacter aurescens SK8.001

Shuhuai Yu, Xiao Wang, [ ... ], Wanmeng Mu

Seeking antiviral drugs to inhibit SARS-CoV-2 RNA dependent RNA polymerase: A molecular docking analysis

Ibrahim Khater, Aaya Nassar

Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations

Amar Waiba, Anuraj Phunyal, [ ... ], Achyut Adhikari

New antibacterial candidates against Acinetobacter baumannii discovered by in silico-driven chemogenomics repurposing

Kellen Christina Malheiros Borges, Vinícius Alexandre Fiaia Costa, [ ... ], Ana Paula Junqueira-Kipnis

Pellucidin A promotes antinociceptive activity by peripheral mechanisms inhibiting COX-2 and NOS: In vivo and in silico study

Amanda Pâmela Santos Queiroz, Manolo Cleiton Costa Freitas, [ ... ], Gilmara N. T. Bastos

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

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

Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach

Riya Dua, Tulika Bhardwaj, Irshad Ahmad, Pallavi Somvanshi

Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses

Muhammad Farhan Sarwar, Afnan Zahra, [ ... ], Khursheed Muzammil

Activation of Hydrogen Peroxide to Peroxytetradecanoic Acid Is Responsible for Potent Inhibition of Protein Tyrosine Phosphatase CD45

Alicja Kuban-Jankowska, Jack A. Tuszynski, [ ... ], Michal Wozniak

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