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Protein interactions

Evaluating the inhibitory efficacy of Oxalis phytocompounds on monoamine oxidase B: An integrated approach targeting age related neurodegenerative diseases through molecular docking and dynamics simulations

Ram Lal (Swagat) Shrestha, Shiva M. C., [ ... ], Jhashanath Adhikari Subin

Different SARS-CoV-2 variants inhibited by RRM designed peptide

Uros Krapez, Urska Kuhar, [ ... ], Irena Cosic

Targeted modulation of MMP9 and GRP78 via molecular interaction and in silico profiling of Curcuma caesia rhizome metabolites: A computational drug discovery approach for cancer therapy

Mahek Desai, Soham Bhattacharya, [ ... ], Eloy Fernández Cusimamani

Exploration of effective pharmacological inhibitors for NS5 protein through computational approach: A strategy to combat the neglected Kyasanur forest disease virus

Sharanappa Achappa, Nayef Abdulaziz Aldabaan, [ ... ], Basheerahmed Abdulaziz Mannasaheb

Protein-protein interaction prediction using bidirectional GRUs with explicit ensemble

Qiuhong Lan, Zhongtuan Zheng, [ ... ], Zhixiang Yin

A computational study exploring echinoderm-derived compounds for inhibition of aminoglycoside acetyltransferases

Abdullah R. Alanzi, Moneerah J. Alqahtani, Jawaher H. Alqahtani, Hattan A. Alharbi

Fabrication and appraisal of axitinib loaded PEGylated spanlastics against MCF- 7 and OV- 2774 cell lines using molecular docking methods and in-vitro study

Randa Mohammed Zaki, Basmah Nasser Aldosari, [ ... ], Hanan O. Farouk

In-silico study of approved drugs as potential inhibitors against 3CLpro and other viral proteins of CoVID-19

Imra Aqeel, Abdul Majid, Tahani Jaser Alahmadi, Areej Althubaity

Computer-aided discovery of dual-target compounds for Alzheimer’s from ayurvedic medicinal plants

Mohibullah Shah, Sadia Pervaiz, [ ... ], Mohamed A.O. Abdelfattah

Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1

Mahmudul Hasan, Md. Ifteker Hossain, [ ... ], Monir Uzzaman

Multitarget inhibition of CDK2, EGFR, and tubulin by phenylindole derivatives: Insights from 3D-QSAR, molecular docking, and dynamics for cancer therapy

Khadijah M. Al-Zaydi, Soukayna Baammi, Mohamed Moussaoui

Transcriptomic profiling of pancreatic neuroendocrine tumors: dysregulation of WNT, MAPK, PI3K, neddylation pathways and potential non-invasive biomarkers

Helvijs Niedra, Olesja Rogoza, [ ... ], Vita Rovite

Multiscale computational evaluation of Vitex trifolia phytochemicals as VEGFR2 inhibitors for targeted breast cancer therapy

Arooj Fatima, Muhammad Umer Khan, [ ... ], Muhammad Ikram Ullah

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