A5002959530- Computational Drug Discovery Methods
- Chemical Synthesis and Analysis
- Tuberculosis Research and Epidemiology
- HIV/AIDS drug development and treatment
- Malaria Research and Control
- Multicomponent Synthesis of Heterocycles
- Antibiotic Resistance in Bacteria
- Cancer therapeutics and mechanisms
- Phenothiazines and Benzothiazines Synthesis and Activities
- Protein Structure and Dynamics
- Biological Research and Disease Studies
- Research in Cotton Cultivation
- Fungal Plant Pathogen Control
- Lung Cancer Treatments and Mutations
- Protein Degradation and Inhibitors
- Synthesis of Organic Compounds
- Histone Deacetylase Inhibitors Research
- Click Chemistry and Applications
- Gene expression and cancer classification
- Synthesis and biological activity
Université Nangui Abrogoua
2015-2025
We investigated the inhibitory potency of aryloxyacetic acid derivatives (AADs) on 4-hydroxyphenylpyruvate dioxygenase (HPPD), a crucial enzyme target for HPPD herbicide development. Developing wide-ranging approach combining reported structure-activity relationships (SARs with observed potencies Kiexp), our simulations molecular mechanics Poisson-Boltzmann (MM-PB) complexation quantitative SAR (QSAR) (computed relative Gibbs free energies HPPD-AADx complex formation ΔΔGcom), and...
We have carried out a computational structure-based design of new potent pyrrolidine carboxamide (PCAMs) inhibitors enoyl-acyl carrier protein reductase (InhA) Mycobacterium tuberculosis (MTb). Three-dimensional (3D) models InhA-PCAMx complexes were prepared by in situ modification the crystal structure InhA-PCAM1 (Protein Data Bank (PDB) entry code: 4U0J), reference compound training set 20 PCAMs with known experimental inhibitory potencies (IC50exp). First, we built gas phase quantitative...
Cost-effective therapy of neglected and tropical diseases such as malaria requires everlasting drug discovery efforts due to the rapidly emerging resistance plasmodium parasite. We have carried out computational design new inhibitors enoyl-acyl carrier protein reductase (ENR) Plasmodium falciparum (PfENR) using computer-aided combinatorial pharmacophore-based molecular design. The Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) complexation QSAR model was developed for...
We have studied inhibition of Plasmodium falciparum lactate dehydrogenase (pfLDH) by dihydroxynaphthoic acid (DHNA) analogues derivatives hemigossypol-sesquiterpene found in cottonseed known to exhibit antimalarial activity. Molecular models pfLDH-DHNA complexes were prepared from high-resolution crystal structures containing DHNA and azole inhibitors binding affinities the computed molecular mechanics - polarizable continuum model solvation (MM-PCM) approach. The 3D validated a QSAR model,...
We have carried out computational optimization of antiparasitic azadipeptide nitrile inhibitors (AZN) falcipain-3 (FP3) Plasmodium falciparum (Pf), a cysteine protease the papain superfamily, using structurebased drug design and computer-assisted combinatorial chemistry.Three-dimensional (3D) models complexes inhibitor -FP3 for training sets published AZN analogs with experimentally determined inhibitory potencies were prepared by in situ modification crystal structure PfFP3 inhibited K11017...
In this work, antiparasitic peptidomimetics inhibitors (PEP) of falcipain-3 (FP3) Plasmodium falciparum (Pf) are proposed using structure-based and computer-aided molecular design. Beginning with the crystal structure PfFP3-K11017 complex (PDB ID: 3BWK), three-dimensional (3D) models FP3-PEPx complexes known activities ( IC50exp) were prepared by in situ modification, based on mechanics implicit solvation to compute Gibbs free energies (GFE) inhibitor-FP3 formation. This resulted a...
Background: Worldwide, cervical cancer (CC) is the fourth most common women cancer. It crucial to develop more effective treatments for this disease. We aim at designing new anticancer compounds with a favorable pharmacokinetic profile, targeting E6 oncoprotein of human papillomavirus type 16 (HPV16 E6). Methods: Computer-Aided Molecular Design (CAMD) has been carried out by elaboration Quantitative Structure-Activity Relationship (QSAR) model molecular complexation, through correlation...
Aims: Polyketide synthase 13 (Pks13) is an essential enzyme in the synthesis of mycolic acids biosynthesis pathway Mycobacterium tuberculosis (Mtb). Therefore, Pks13 a promising drug target for treatment. Here we report silico design and evaluation novel inhibitors made benzofuran derivatives with favorable predicted pharmacokinetic profiles.
 Methodology: A 3D model Pks13-TAMx complexes was prepared training set 18 TAMs experimentally determined inhibitory potencies (half-maximal...
Background: Histone deacetylases (HDACs) are promising drug targets for a variety of therapeutic applications. Here we report in silico design and evaluation novel amine-based hydroxamic acid derivatives (DAHAs), HDAC2 inhibitors with favorable predicted pharmacokinetic profiles. Methods: By using situ modifications the crystal structure suberoylanilide SAHA-HDAC2 complex (PDB entry 4LXZ), 3D models HDAC2-DAHAx complexes were prepared training set 18 DAHAs experimentally determined...
In this work antiparasitic peptidomimetics inhibitors (PEP) of falcipain-3 (FP3) Plasmodium falciparum (Pf) have been proposed using structure-based and computer-aided molecular design. Beginning with the crystal structure PfFP3-K11017 complex (PDB ID: 3BWK), three-dimensional (3D) models FP3-PEPx complexes known activities (IC50exp) were prepared by in situ modification, based on mechanics implicit solvation to compute Gibbs free energies (GFE) inhibitor-FP3 formation. This resulted a...
Background: In recent years, there has been a growing interest in Denv NS5 inhibition, with several reported RdRp inhibitors such as sulfonylbenzamides, non-nucleo-side without any 3D-QSAR pharmacophore (PH4) available. this context, we report here, silico design and virtual evaluation of novel sulfonylbenzamides favorable predicted pharmacokinetic profile. Methods: By using situ modifications the crystal structure 5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-...