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Hydrogen bonding

In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry

Eitu Dey, Shipon Dey, [ ... ], Md. Monirul Islam

Solution structure of mouse HBS1L/SKI7-specific UBA domain in complex with ubiquitin: Implications for stalled ribosome recognition

Nobukazu Nameki, Fahu He, [ ... ], Kanako Kuwasako

Probiotics, synbiotics and berberine in Type 2 diabetes mellitus: A systematic review, meta-analysis, and molecular dynamics simulation study

Md. Shadin, Md. Shimul Bhuia, [ ... ], Muhammad Torequl Islam

System immunoinformatics–based design of a multi-epitope vaccine candidate against La Crosse virus

Md. Habib Ullah Masum, Homaira Pervin Heema, [ ... ], Mohammad Sharif Uddin

Anti-inflammatory and immunomodulatory potential of lignans from Artemisia cina: Integrated quantum, docking, and cytokine expression studies

Montserrath Abigail León Flores, Jocelyn Maza López, [ ... ], Rosa Isabel Higuera-Piedrahita

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian, Yuanbin Zhang, [ ... ], Chenjun Hu

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

The anti-angiogenic and anti-proliferative activity of n-benzoyl-3-phenyl isoserine derivative containing 1,2,3-triazole and quinoline rings

Nawar Raad Hussein, Hayder B. Sahib, Zahraa Sabbar Omran

Hydrazone-schiff base derivatives of 4-(tert-butyl)benzoic acid as potent enzyme inhibitors: In vitro α-amylase, α-glucosidase, tyrosinase inhibition and computational studies

Imen Zghab, Sajjad Ahmad, [ ... ], Momin Khan

Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach

Protyoi Chakraborty, Saithajit Mohajan, [ ... ], Monir Uzzaman

In silico evaluation of garlic-derived organosulfur compounds as multi-target inhibitors of breast cancer biomarkers

Courage Siame, Benedict Ofori, Lily Adzo Paemka, Kwabena Owusu Danquah

In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation

Neha Sharma, Abhijit Debnath, [ ... ], Rajesh Kumar Singh

Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors

Hari Ram Sharma Paudel

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