Candida albicans is an opportunistic pathogen that causes candidiasis in humans. In recent years, metabolic pathways in C. albicans have been explored as potential antifungal targets to treat candidiasis. The glyoxylate cycle, which enables C. albicans to survive in nutrient-limited host niches and its. Key enzymes (e.g., isocitrate lyase (ICL1), are particularly attractive antifungal targets f...

Apoptosis is a general phenomenon of all multicellular organisms and caspases form a group of important proteins central to suicide of cells. Pathologies like cancer, Myocardial infarction, Stroke, Sepsis, Alzheimer's, Psoriasis, Parkinson and Huntington diseases are often associated with change in caspase 3 mediated apoptosis and therefore, caspases may serve as potential inhibitory targets fo...

Computer simulations constitute the basis of the design and discovery of new drugs. This approach is not only significant with regards to finding new structures, but also for selecting the molecules with the highest probability of being useful in the diagnostic process and treatment of numerous diseases. In our work, we used computational software to analyze 32 new acetylcholinesterase (AChE) i...

Animal free systemic toxicity and ADMe testing predictive of human exposure is currently the major challenge for science, regulatory bodies and the industry involved. On the one hand, modern test system engineering focuses mainly on single organ equivalents, rather than the systemic combination of organs. On the other hand, none of the currently available systems ensures long-term homeostasis o...

Improving the efficiency of drug discovery remains a major focus for the pharmaceutical industry. Toxicity accounts for 90% of withdrawals and major early-stage terminations relate to suboptimal efficacy and safety. Traditional oral drug space is well defined with respect to physicochemical properties and ADMET risks but increased focus on ligand-lipophilicity efficiency, maximizing enthalpy co...

This study aimed to evaluate in silico models based on quantum chemical (QC) descriptors derived using the electronegativity equalization method (EEM) and to assess the use of QC properties to predict chemical metabolism by human UDP-glucuronosyltransferase (UGT) isoforms. Various EEM-derived QC molecular descriptors were calculated for known UGT substrates and nonsubstrates. Classification mod...

The identification of important chemical features of Heat Shock Protein 90 (HSP90) inhibitors will be helpful to discover the potent candidate to inhibit the HSP90 activity. The best hypothesis from Hip-Hop, Hypo1, one hydrogen bond donor (HBD), two hydrogen bond acceptors (HBA), and two hydrophobic (H) and structure-based hypothesis, SB_Hypo1, one HBA, one HBD and four H features, were generat...

En 1982, Richard Hamilton [H] a démontré qu’une variété compacte de dimension 3 admettant une métrique riemannienne de courbure de Ricci > 0 admet aussi une métrique sectionnelle de courbure constante positive, i.e. une métrique sphérique . La technique utilisée, qui est reprise par G. Perelman, consiste à déformer la métrique initiale par le flot dit de Ricci. La plupart des difficultés se ret...

Metabolism studies are an essential integral part of ADMET profiling of drug candidates to evaluate their safety and efficacy. Cytochrome P-450 (CYP) metabolizes a wide variety of xenobiotics/drugs. The binding modes of these compounds with CYP and their intrinsic reactivities decide the metabolic products. We report here a novel computational protocol, which comprises docking of ligands to hem...

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Dans la perspective du traitement automatique des langues africaines, nous avons décrit quelques caractéristiques du fonctionnement lexical du haoussa. Nous nous sommes intéressés aux règles de formation de mots à partir des racines où une racine est un mot auquel on ajoute quelqu...