Search results for "QSAR"

In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

2015

In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteria has lost much of its momentum and health professionals are grasping for solutions to deal with the unprecedented resistance levels. As a result, there is an urgent need for a concerted effort towards the development of new antimicrobial drugs to stay ahead in the fight against the ever adapting bacteria. In the present report, antibacterial classification functions (models) based on the topological molecular computational design-computer aided >rational> drug design (TOMOCOMD-CARDD) atom-based non-stochastic and stochastic bilinear indices are presented. These models were built using the li…

Cannabinoid ligands sorting out by a 3D-QSAR approach using catalyst/hypogen

2009

National audience; Understanding how molecular structures are involved in recognition by a biological receptor is a decisive step in drug design, and could constitute an intricate problem because of existence of several binding sites, as is the case of GPCRs (1) that constitute the largest class of membrane receptors. In this context, identification of pharmacophores that should differentiate multiple binding modes is of particular interest. We have recently applied to ligands of a human olfactory receptor an original sorting-out procedure carried out using Catalyst/HypoGen software (Accelrys Ltd) (2). We aimed to validate this sorting out procedure using literature data, and in this way, w…

Application de l'approche QSAR/QSPR à la perception des arômes

2009

National audience

Study of relationships between the structure of aroma compounds and their retention-release between vapour phase and dairy gels

2010

An integrated approach physicochemistry and structures activity relationships has been carried out to study the aroma compounds retention-release phenomenon in a fat free dairy gel added with pectin. This study aimed to identify the molecular properties that govern this phenomenon assuming that modifying the structure leads automatically to a change in the retention-release of aroma compounds. For this purpose, we have determined the partition coefficients of 28 aroma compounds in water, in pectin gels and in dairy gels supplemented or not supplemented with pectin, at equilibrium conditions using the PRV method (Phase Ratio Variation). Then, we have performed a structure-retention relations…

How Molecular Topology Can Help in Amyotrophic Lateral Sclerosis (ALS) Drug Development: A Revolutionary Paradigm for a Merciless Disease

2022

r Abstract: Even if amyotrophic lateral sclerosis is still considered an orphan disease to date, its prevalence among the population is growing fast. Despite the efforts made by researchers and pharmaceutical companies, the cryptic information related to the biological and physiological onset mechanisms, as well as the complexity in identifying specific pharmacological targets, make it almost impossible to find effective treatments. Furthermore, because of complex ethical and economic aspects, it is usually hard to find all the necessary resources when searching for drugs for new orphan diseases. In this context, computational methods, based either on receptors or ligands, share the capabil…

Inside c-kit tyrosine kinase: molecular modeling and QSAR in the search of new inhibitors

2010

Study of the aryl hydrocarbon receptor mediated effects through in silico modeling and in vitro bioassays

2020

The aryl hydrocarbon receptor (AhR) is a cytoplasmatic sensor of diverse endogenous and exogenous substances. In a toxicological context, the former known as “dioxin receptor” has been investigated as a xenobiotic chemoreceptor and due to its roles in mediating carcinogenesis, endocrine disruption, among other immunological, hepatic, cardiovascular, and dermal toxicity mechanisms. The deep physiological implications of AhR in cellular proliferation, adhesion, division, differentiation, as well as in the reproductive, immunological and cardiovascular homeostasis have opened a new field of research in order to harness AhR’s pharmacological potential. Hence, AhR has become a therapeutic target…

Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives

2011

Topological-mathematical models based on multiple linear regression analyses have been built to predict the reaction yields and the anti-inflammatory activity of a set of heterocylic amidine derivatives, synthesized under environmental friendly conditions, using microwave irradiation. Two models with three variables each were selected. The models were validated by cross-validation and randomization tests. The final outcome demonstrates a good agreement between the predicted and experimental results, confirming the robustness of the method. These models also enabled the screening of virtual libraries for new amidine derivatives predicted to show higher values of reaction yields and anti-infl…