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Hydrogen bonding

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

Integrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis

Qazi Mohammad Sajid Jamal, Ali H. Alharbi, Varish Ahmad, Khurshid Ahmad

Understanding the action of bamocaftor as a potential drug candidate against Cystic Fibrosis Transmembrane Regulator protein: A computational approach

Naisarg Patel, Samrat Sarkar, [ ... ], Sajitha Lulu Sudhakaran

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

Unleashing the anti-tumor angiogenic potential of nano-formulated orientin: In Silico, In Vitro, and In Ovo studies

Yashwanth Elumalai, Kathiresan Nachammai, [ ... ], Gowtham Kumar Subbaraj

In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer

Sk. Faisal Ahmed, Md. Shohel Hossain, [ ... ], Lamia Hasan Joarder Barsha

Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations

Amar Waiba, Anuraj Phunyal, [ ... ], Achyut Adhikari

C1-linker region of PARG1 RhoGAP promotes the catalytic recognition fold of RhoA substrate

Zen Kouchi, Masaki Kojima

Optimization of ultrasonic-assisted extraction of phenolic compounds from Clinacanthus nutans using ionic liquid (ILs) binary solvent: Application of Peleg’s model and response surface methodology

Tong Yen Suan, Saiful Irwan Zubairi, [ ... ], Nur Huda-Faujan

Crystal structures of Mycobacterium tuberculosis and Mycobacterium thermoresistibile glycyl-tRNA synthetases in various liganded states

Michael K. Fenwick, Amy E. DeRocher, [ ... ], Peter J. Myler

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

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