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Biochemical simulations

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

In silico investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection

Kassim Folorunsho Adebambo, Sara Otify

Aotaphenazine, a rare hydrophenazine, targets topoisomerase II with anticancer efficacy: In silico to in vitro evidence

Ahmed M. Metwaly, Ibrahim H. Eissa, [ ... ], Mohamed S. Abdelfattah

Rational design of novel Plasmodium falciparum glutamyl-tRNA synthetase inhibitors for the development of next-generation antimalarial drugs

Wesam Nofal

Mechanistic insight into the antidiabetic effects of Ficus hispida fruits: Inhibition of intestinal glucose absorption and pancreatic beta-cell apoptosis

Nusaiba Jahan, Noimul Hasan Siddiquee, [ ... ], AFM. Shahid Ud Daula

Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim, Morteza Mehrdad, Davood Gheidari, Nazanin Zahra Gheidari

Structural and immunological impacts of TOLLIP nsSNPs: A computational biology approach to drug discovery and immune system modulation

Obaid Habib, Saqib Ishaq, [ ... ], Qurban Ali

GCMS profiling of bioactive phytocompounds from Curculigo orchiodes Gaertn. root extract and evaluation of antioxidant, and antidiabetic activities: A computational drug development approach

Imran Mahmud, Md. Khalid Saifullah, [ ... ], Nripendra Nath Biswas

From sea to cure: Discovery of marine-derived therapeutics against Fusarium solani in shrimps for enhancing aquaculture sustainability

Abdullah Al Siam, Avijit Kumer Paul, [ ... ], Shyamal Kumar Paul

Computational evaluation of AKT2 mutations reveals R274H and R467W as potential drivers of protein instability and inhibitor resistance in cancer therapy

Sadia Afrin Runa, Mahafujul Islam Quadery Tonmoy, Md. Ashiqul Islam, Md. Aminul Islam

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