Analyse in silico et in vitro de plusieurs séries de molécules hétérocycles pour la conception de médicaments.

Alloui, Mebarka (2023) Analyse in silico et in vitro de plusieurs séries de molécules hétérocycles pour la conception de médicaments. Doctoral thesis, Université de mohamed kheider biskra.

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Abstract

Imidazole is an heterocyclic compound can be found in several natural compounds. It is also present in biological building blocks and important drugs. And forms complexes leading to important industrial applications. Because of their importance, several imidazole derivatives have been extensively studied to find a relationship between their structure and activity using QSAR approaches. In this paper, we study a series of 31 imidazole derivatives reported by Olson et al in 1994. These compounds are known to act as angiotensin II AT1- coupled protein G receptor blockers. These compounds correspond to aminomethyl and acylmethylimidazol. Compounds 1 to 26 have biphenyl-tetrazole and imidazole groups, while compounds 27 to 31 have biphenyl-N-acylsulfonamide units and imidazol, clinical and experimental studies have shown that these compounds do not have the same effects and that their different action may be due to the difference in their molecular structure. Systematic studies have been conducted on imidazole. Optimized geometrical, vibrational and electronic parameters were obtained using methods AM1, PM3, B3LYP, PBE0, MP2 and CCSD (T) -F12. And a QSAR study was performed on the imidazole derivatives reported by Olson. Multiple linear regression (MLR) was used to quantify the relationships between molecular descriptors and the property of activity as angiotensin II AT1 G-protein coupled receptor blockers. The prediction of the obtained models has been confirmed by the LOO cross validation method. A strong correlation was observed between the experimental and predicted values of the specific activity which indicates the validity and the quality of the QSAR models obtained

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