Molecular mechanics approaches for rational drug design: forcefields and solvation models

Autor: Donatus B. Eni, Luc C Owono Owono, Boris D. Bekono, Alfred Ndeme Sona, Eugene Megnassan, Fidele Ntie-Kang

Publikováno v: Physical Sciences Reviews. 8:457-477

The use of molecular mechanics (MM) in understanding the energy and target of a drug, its structures, and properties has increased recently. This is achieved by the formulation of a simple MM energy equation, which represents the sum of the different

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4ca76ba2bb0e6fd823bed10ba42c4002
https://doi.org/10.1515/psr-2019-0128

Impact of temperature and sunlight exposition on locally brewed beers composition revealed by fluorescence spectroscopy coupled with chemometric methods

Autor: Pale, Luc C. Owono Owono, Cyril A. Kenfack, Daniel Lissouck, Adoum Issac, Nicodème Djiedeu, William Feudjio Mbogning

Publikováno v: Journal of food scienceREFERENCES. 86(12)

Fluorescence excitation-emission matrix (EEM) and synchronous scanning fluorescence (SF), coupled with parallel factor (PARAFAC) analysis, principal component analysis (PCA) and Linear discriminant analysis (LDA) methods were used to differentiate 49

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15e48914d541097b8ec591dd832ba4a3
https://pubmed.ncbi.nlm.nih.gov/34778971

Structure-Based Design and in Silico Screening of Virtual Combinatorial Library of Benzamides Inhibiting 2-trans Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis with Favorable Predicted Pharmacokinetic Profiles

Autor: Melalie Keita, Eugene Megnassan, Raymond Kre N'Guessan, Luc C. Owono Owono, Stanislav Miertus, Vladimir Frecer, Koffi Charles Kouman

Publikováno v: International Journal of Molecular Sciences, Vol 20, Iss 19, p 4730 (2019)
International Journal of Molecular Sciences
Volume 20
Issue 19

Background: During the previous decade a new class of benzamide-based inhibitors of 2-trans enoyl-acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis (Mt) with unusual binding mode have emerged. Here we report in silico design and eva

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7253ae52e66b7b19d1502285d462a39f
https://www.mdpi.com/1422-0067/20/19/4730

ConMedNP: a natural product library from Central African medicinal plants for drug discovery

Autor: Pascal Amoa Onguéné, Luc C. Owono Owono, Michael Scharfe, Simon M. N. Efange, Wolfgang Sippl, Fidele Ntie-Kang, Luc Meva'a Mbaze, Eugene Megnassan

Publikováno v: RSC Adv.. 4:409-419

We assess the medicinal value and “drug-likeness” of ∼3200 compounds of natural origin, along with some of their derivatives which were obtained through hemisynthesis. In the present study, 376 distinct medicinal plant species belonging to 79 p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bfa5b00bb15c44608c4c365c461f85ad
https://doi.org/10.1039/c3ra43754j

Virtually Designed Triclosan-Based Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis and of Plasmodium falciparum

Autor: Fidele Ntie-Kang, Vladimir Frecer, Luc C Owono Owono, Eugene Megnassan, Stanislav Miertus, Melalie Keita

Publikováno v: Molecular informatics. 34(5)

We report here new chemical structures of predicted nanomolar triclosan-based inhibitors (TCLs) of Mycobacterium tuberculosis enoyl-acyl carrier protein reductase (InhA) virtually proposed by computer-assisted molecular design. 3D models of InhA-TCL

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0b186d753914b11fa975244079c8f54
https://pubmed.ncbi.nlm.nih.gov/27490275