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Hydrogen bonding

Exploring Marine natural products as potential Quorum sensing inhibitors by targeting the PqsR in Pseudomonas aeruginosa: Virtual screening assisted structural dynamics study

Manikandan Jayaraman, Vijayakumar Gosu, [ ... ], Donghyun Shin

Integration of metabolomics and chemometrics with in-silico and in-vitro approaches to unravel SARS-Cov-2 inhibitors from South African plants

Karabo Maselepe Makoana, Clarissa Marcelle Naidoo, [ ... ], Nqobile Monate Mkolo

Tris inhibits a GH1 β-glucosidase by a linear mixed inhibition mechanism

Rafael S. Chagas, Sandro R. Marana

Exploration of small molecules as inhibitors of potential BACE1 protein to treat amyloid cerebrovascular disease by employing molecular modeling and simulation approaches

Zhizhong Wang, Zhiyong Li, [ ... ], Juanjuan Feng

In silico identification of novel ligands targeting stress-related human FKBP5 protein in mental disorders

Ovinuchi Ejiohuo, Donald Bajia, Joanna Pawlak, Aleksandra Szczepankiewicz

The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies

Maneenuch Pengsawang, Borvornwat Toviwek, [ ... ], Prapasiri Pongprayoon

Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy

Md. Moin Uddin, Md. Shydhur Rahman Chowdhury, [ ... ], M. Nazmul Hoque

Exploring cotton plant compounds for novel treatments against brain-eating Naegleria fowleri: An In-silico approach

Aqal Zaman, Sana Noor, [ ... ], Mohibullah Shah

Targeting beta-lactamase activity with Oxacyclohexadecan-2-one in carbapenem-resistant uropathogenic E. coli: A molecular simulation approach

Priyanka Balaji, Madhana Priya N, [ ... ], Magesh R.

Insilico targeting of virus entry facilitator NRP1 to block SARS-CoV2 entry

Nousheen Bibi, Maleeha Shah, [ ... ], Mohammad Amjad Kamal

Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer’s disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors

Fatima Zahra Guerguer, Bouchra Rossafi, [ ... ], Samir Chtita

Investigating Pb2 CAP-binding domain inhibitors from marine bacteria for targeting the influenza A H5N1

Taha A. Kumosani, Aymn T. Abbas, [ ... ], Esam I. Azhar

Structure-guided identification of mitogen-activated protein kinase-1 inhibitors towards anticancer therapeutics

Md Nayab Sulaimani, Shazia Ahmed, [ ... ], Md. Imtaiyaz Hassan

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