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Biochemical simulations

In-silico identification of anti-cholera phytochemicals from Indian medicinal plants

Khalilur Rahman, Yasmin Akter, [ ... ], Md. Mamun Monir

Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

Md. Mazedul Hasan, Md. Shaki Mostaid, [ ... ], Murad Hossain

In-silico characterization of deleterious non-synonymous SNPs in the human S1PR1 gene reveals structural instability and altered ligand affinity

Sangram Biswas, Dipankar Sardar, [ ... ], M. Nazmul Hoque

Uralenol, Glycyrol, and Abyssinone II as potent inhibitors of fibroblast growth factor receptor 2 from anti-cancer plants: A deep learning and molecular dynamics approach

Alomgir Hossain, Md. Sanowar Hossan, [ ... ], Mohammad Nurul Matin

Computational repurposing of approved drugs targeting KRAS G12D and EGFR for colorectal cancer therapy

Walaa Ibraheem, Fatima Alsheikh, [ ... ], Mohamed El-Tanani

Integrative GC-MS, network pharmacology, and molecular dynamics elucidate synergistic anti-diabetic mechanisms of Chongqing Citrus reticulata ‘Dahongpao’ volatile oil via multi-target stabilization

Wanting Zhong, YaYi Xiong, [ ... ], Jian Wang

Computational screening of natural inhibitors against Plasmodium falciparum kinases: Toward novel antimalarial therapies

Muharib Alruwaili, Sonia Younas, [ ... ], Hasan Ejaz

Evaluation of the uncertainty in calculating nanodosimetric quantities due to the use of different interaction cross sections in Monte Carlo track structure codes

Carmen Villagrasa, Giorgio Baiocco, [ ... ], Hans Rabus

Targeting epigenetic regulators: In-silico discovery of natural inhibitors against histone demethylase KDM4C

Mukesh Kumar, Anusha P, [ ... ], Prakash K. Shukla

Computational identification of epifriedelanol and derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors

Miruna Banu, Sheikh Sunzid Ahmed, Momtaz Begum, M. Oliur Rahman

A screening strategy for bioactive components from Amaranth: An integrated approach of network pharmacology, molecular docking and molecular dynamics simulation

Zixuan Zhao, Zhengxin Huang, [ ... ], Jinjin Tong

In-silico core proteome analysis for chimeric vaccine development against tick-borne tularemia

Bader S. Alotaibi, Fatiha Khan, [ ... ], Mohibullah Shah

Bioactive fungal metabolites as SIRT2 antagonists: A computational quest for cancer treatment

Md. Habib Ullah Masum, Syed Mohammad Lokman, [ ... ], Ahmad Abdullah Mahdeen

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