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Computational chemistry

Efficient removal of toxic azo dyes from contaminated water by adsorption on the GO surface

Haris bin Tanveer, Fouzia Perveen, [ ... ], Sher Qadar

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

Unravelling the link between SARS-CoV-2 mutation frequencies, patient comorbidities, and structural dynamics

Amirah Azzeri, Nurul Azmawati Mohamed, [ ... ], Liyana Azmi

Exploration of hypoglycemic peptides from porcine collagen based on network pharmacology and molecular docking

Fating Zhou, Di Li, [ ... ], Guosheng Xiao

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

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

DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras

Taghreed A. Majrashi, Ahmed Sabt, [ ... ], Wagdy M. Eldehna

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

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

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

Cytotoxic metabolites from Sinularia levi supported by network pharmacology

Mingna Sun, Miada F. Abdelwahab, [ ... ], Basma Khalaf Mahmoud

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

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