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Biochemical simulations

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

Discovery of F-18 labeled repurposed CNS drugs by computational strategy for effective tau imaging and alzheimer’s diagnosis

Pan Tang, Xuehua Chen, [ ... ], Chong Cheng

Machine learning-guided identification and simulation-based validation of potent JAK3 inhibitors for cancer therapy

Hailang Wei, Qingyun Wang

Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1β) inhibitor for improved endodontic disease management

Nezar Boreak, Shroog Ali Almasoudi, [ ... ], Amani Hakami

Designing influenza virus-derived cell-penetrating peptides for antigen delivery: Integrating uptake efficiency, safety, and receptor targeting

Sanaz Sadeh, Amir Ghaemi, [ ... ], Golnaz BahramAli

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