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Computer-assisted Design of Novel Polyketide Synthase 13 of Mycobacterium tuberculosis Inhibitors Using Molecular Modeling and Virtual Screening

Autor: Eugene Megnassan, Akori Esmel, Yvon Bibila Misseyou, Melalie Keita, Djako Akassa Marius Bernard

Publikováno v: Journal of Pharmaceutical Research International. :12-41

Aims: Polyketide synthase 13 (Pks13) is an essential enzyme in the synthesis of mycolic acids biosynthesis pathway of Mycobacterium tuberculosis (Mtb). Therefore, Pks13 is a promising drug target for tuberculosis treatment. Here we report the in sili

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bec4cbec7433f0c87a20548fcec6f6c0
https://doi.org/10.9734/jpri/2022/v34i567250

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Structure-Based Design and Pharmacophore-Based Virtual Screening of Combinatorial Library of Triclosan Analogues Active against Enoyl-Acyl Carrier Protein Reductase of Plasmodium falciparum with Favourable ADME Profiles

Autor: Cecile Bieri, Akori Esmel, Melalie Keita, Luc Calvin Owono Owono, Brice Dali, Eugene Megnassan, Stanislav Miertus, Vladimir Frecer

Publikováno v: International Journal of Molecular Sciences; Volume 24; Issue 8; Pages: 6916

Cost-effective therapy of neglected and tropical diseases such as malaria requires everlasting drug discovery efforts due to the rapidly emerging drug resistance of the plasmodium parasite. We have carried out computational design of new inhibitors o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a92130fdb70a9b87636fd891dcac4e37

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Computer-Aided Design of Orally Bioavailable Pyrrolidine Carboxamide Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis with Favorable Pharmacokinetic Profiles

Autor: Vladimir Frecer, Yao Thomas N'Guessan, Mawa Kone, Akori Esmel, Melalie Keita, Eugene Megnassan, Affiba Florance Kouassi, Stanislav Miertus

Publikováno v: International Journal of Molecular Sciences, Vol 16, Iss 12, Pp 29744-29771 (2015)
International Journal of Molecular Sciences
Volume 16
Issue 12
Pages 29744-29771
International Journal of Molecular Sciences; Volume 16; Issue 12; Pages: 29744-29771

We have carried out a computational structure-based design of new potent pyrrolidine carboxamide (PCAMs) inhibitors of enoyl-acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis (MTb). Three-dimensional (3D) models of InhA-PCAMx comple

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b535e43107e629ba99a605827a7c33e
https://doi.org/10.3390/ijms161226196

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Insight into binding mode of nitrile inhibitors of Plasmodium falciparum Falcipain-3, QSAR and Pharmacophore models, virtual design of new analogues with favorable pharmacokinetic profiles

Autor: Megnassan Eugene, Vladimir Frecer, Akori Esmel, Beguemsi Toi, Melalie Keita, Sift Desk, Eugene Megnassan, Stanislav Miertus

Publikováno v: SDRP Journal of Computational Chemistry & Molecular Modelling. 2

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::854571610b6027c854051373c2194472
https://doi.org/10.25177/jcmp.2.1.5

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Design of novel dihydroxynaphthoic acid inhibitors of Plasmodium falciparum lactate dehydrogenase

Autor: Akori Esmel, Cecile Bieri, Eugene Megnassan, Vladimir Frecer, Stanislav Miertus, Melalie Keita

Publikováno v: Medicinal chemistry (Shariqah (United Arab Emirates)). 8(5)

We have studied inhibition of Plasmodium falciparum lactate dehydrogenase (pfLDH) by dihydroxynaphthoic acid (DHNA) analogues derivatives of hemigossypol-sesquiterpene found in cottonseed known to exhibit antimalarial activity. Molecular models of pf

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cdf951b25fa651fd983846106e0f2e9
https://pubmed.ncbi.nlm.nih.gov/22741776

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