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Research Article Open access CC BY 4.0

Quantative STRUCTURE Activity Relationship (QSAR) Study of a Series of Molecules Derived from 2,3-dihydro-1H- perimidine having Activity against Protein Tyrosine Phosphatase 1B

Tuo Nanou Tiéba, Dembélé Georges Stéphane, Soro Doh, Konate Bibata, Kodjo Charles Guillaume, ZIAO Nahossé

International Research Journal of Pure and Applied Chemistry · pp. 23–34 · Published 3 Nov 2021

10.9734/irjpac/2021/v22i830426

Abstract

In order to study the Quantitative Structure Activity Relationship (QSAR) against protein tyrosine phosphatase 1B and descriptors, we used a series of fourteen (14) molecules derived from perimidine. The compounds were optimized at the computational level B3LYP / 6-31 G (d, p), to obtain the descriptors of the model. This study was performed using the Linear Multiple Regression (MLR) method. This tool allowed us to obtain a quantitative model from the descriptors that are, the overall softness (S), the energy of the lowest vacant (ELUMO), the bond length l (N-C1). This model has good statistical performance (R2 = 0.958; RMCE = 0.110; F = 43.870). In addition, the external validation test of Tropsha and the domain of applicability from the levers were verified.

QSAR, 2,3-dihydro-1H- perimidine protein tyrosine phosphatase 1B MLR and DFT.

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