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Biochemical simulations

Conformations of a highly expressed Z19 α-zein studied with AlphaFold2 and MD simulations

Niels Johan Christensen

Bioinformatics-driven discovery of novel EGFR kinase inhibitors as anti-cancer therapeutics: In silico screening and in vitro evaluation

Awwad A. Radwan, Fars Alanazi, Abdullah Al-Dhfyan

In silico study of alkaloids with quercetin nucleus for inhibition of SARS-CoV-2 protease and receptor cell protease

Ali Mohebbi, Marzieh Eskandarzadeh, Hanieh Zangi, Marzie Fatehi

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

Synthesis, molecular docking analysis, molecular dynamic simulation, ADMET, DFT, and drug likeness studies: Novel Indeno[1,2-b]pyrrol-4(1H)-one as SARS-CoV-2 main protease inhibitors

Davood Gheidari, Morteza Mehrdad, Mohammad Bayat

Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation

A. K. M. Moyeenul Huq, Miah Roney, [ ... ], Saiful Nizam Tajuddin

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

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

Boolean modeling of breast cancer signaling pathways uncovers mechanisms of drug synergy

Kittisak Taoma, Marasri Ruengjitchatchawalya, Monrudee Liangruksa, Teeraphan Laomettachit

Expanding the DNA editing toolbox: Novel lambda integrase variants targeting microalgal and human genome sequences

Jia Wei Siau, Asim Azhar Siddiqui, [ ... ], John F. Ghadessy

Molecular docking and dynamics simulation studies uncover the host-pathogen protein-protein interactions in Penaeus vannamei and Vibrio parahaemolyticus

Nur Fathiah Rosilan, Muhamad Arif Mohamad Jamali, [ ... ], Nor Afiqah-Aleng

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

Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro’s revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder

Magdi E. A. Zaki, Sami A. AL-Hussain, [ ... ], Rahul D. Jawarkar

Targeting Sirtuin 1 for therapeutic potential: Drug repurposing approach integrating docking and molecular dynamics simulations

Mohammed Alrouji, Fahad A. Alhumaydhi, [ ... ], Anas Shamsi

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