Repurposing Amphotericin B: anti-microbial, molecular docking and molecular dynamics simulation studies suggest inhibition potential of Amphotericin B against MRSA

Autor: Neha Farid, Khair Bux, Kashif Ali, Asma Bashir, Rahima Tahir

Publikováno v: BMC Chemistry, Vol 17, Iss 1, Pp 1-16 (2023)

Abstract Amphotericin B (AMPH) is an anti-fungal drug and this study, for the first time as best of our knowledge, reports the repurposing of the Amphotericin B. The drug was found to show significant antibacterial potential revealed by antimicrobial

Externí odkaz: https://doaj.org/article/af2ebdf69dc843a082b9277645f55864

Molecular Characterization, Purification, and Mode of Action of

Autor: Asma, Bashir, Kashif, Ali, Khair, Bux, Neha, Farid, Mitra, Khaireabadi, Khwaja Ali, Hassan, Abrar, Hussain, Kiran, Fatima, Shahab, Mehmood, Syed Ali, Haider, Ralf, Herwig

Publikováno v: Genes. 13(12)

Bacteriocins are gaining immense importance in therapeutics since they show significant antibacterial potential. This study reports the bacteriocin KAE01 from

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::59999951c2a3e4b9151d197d0ca66524
https://pubmed.ncbi.nlm.nih.gov/36553599

Solvation of cholesterol in different solvents: a molecular dynamics simulation study

Autor: Syed Tarique Moin, Khair Bux

Publikováno v: Physical Chemistry Chemical Physics. 22:1154-1167

To the best of our knowledge, molecular dynamics simulations of an isolated cholesterol immersed in four different solvents of varying polarity, such as water, methanol, dimethyl sulfoxide and benzene, were reported for the first time to gain insight

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76ecb01fd14d8cc4f88a647df1bafb04
https://doi.org/10.1039/c9cp05303d

Dynamic Profiling of β-Coronavirus 3CL MproProtease Ligand-Binding Sites

Autor: Heng Ma, Syed Tarique Moin, Eunice Cho, Moniza Mujtaba, Arvind Ramanathan, Saman Mehmood, Junqi Yin, Khair Bux, Ruhi Anjum, Mariya Soban, Antonia S. J. S. Mey, Debsindhu Bhowmik, Mohammad Tanweer, Margarida Rosa, Alessandro Pandini, Shozeb Haider, Barira Islam, Sarath Chandra Dantu

Publikováno v: Cho, E, Rosa, M, Anjum, R, Mehmood, S, Soban, M, Mujtaba, M, Bux, K, Moin, S T, Tanweer, M, Dantu, S, Pandini, A, Yin, J, Ma, H, Ramanathan, A, Islam, B, Mey, A S J S, Bhowmik, D & Haider, S 2021, ' Dynamic Profiling of β-Coronavirus 3CL M pro Protease Ligand-Binding Sites ', Journal of Chemical Information and Modeling, vol. 61, no. 6, pp. 3058-3073 . https://doi.org/10.1021/acs.jcim.1c00449
Journal of Chemical Information and Modeling

Data availability statement: The trajectories of Mpro simulations and models of the metastable states can be downloaded from 10.5281/zenodo.4782284. β-coronavirus (CoVs) alone has been responsible for three major global outbreaks in the 21st century

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8bc29d397569298ede49370bb52ad79
https://hdl.handle.net/20.500.11820/a9513bc4-0e66-4fef-9c4e-5f4f0daa976c

Structural dynamics of the β-coronavirus Mpro protease ligand binding sites

Autor: Debsindhu Bhowmik, Barira Islam, Arvind Ramanathan, Shozeb Haider, Maria J. Rosa, Antonia S. J. S. Mey, Alessandro Pandini, Heng Ma, Ruhi Anjum, Khair Bux, Junqi Yin, Cho E, Mehmood S, Soban M, Mujtaba M, Sarath Chandra Dantu

This article is a preprint and has not been certified by peer review. It was eventually published online on 14 June 2021 by American Chemical Society (ACS Publications) as: Cho, E. et al. (2021) 'Dynamic Profiling of β-Coronavirus 3CL Mpro Protease

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4afa9691db4a60fac3d051babc80255d
https://doi.org/10.1101/2021.03.31.437918