Some QSAR Studies for a Group of Sulfonamide Schiff Base as Carbonic Anhydrase CA II Inhibitors

Abstract

Abstract:In the present study, quantitative structure-activity-relationship (QSAR) study on a group of sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried out using Codessa Pro methodology and software. Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of carbonic anhydrase CA-II isozyme were established with 12 different molecular descriptors which were selected from more than hundreds of geometrical, topological, quantum-mechanical, and electronic types of descriptors and calculated using Codessa Pro software. Among the models presented in this study, statistically the most significant one is a five-parameter equation with correlation coefficient, R 2 values of ca. 0.840, and the cross-validated correlation coefficient, R 2 values of ca. 0.777. The obtained models allowed us to reveal some physicochemical and structural factors, which are strongly correlated with the biological activity of the compounds.

Predicting infinite dilution activity coefficients of hydrocarbons in water using ant colony optimization

“…The division of atoms into different classes depends upon the coordination sphere taken into account. This leads to the indices of different order k [29,30]. ADDD is average distance/distance degree.…”

Comparative Study of the Antibacterial Activity of N, N-Diethylamido Substituted p-Toluenesulfonamides to their α-Toluenesulfonamide Counterparts

“…They have been in clinical use since 1968 (Connor, 1998) and are known to represent a class of medicinally important compounds which are extensively used as antibacterial agents (Chohan et al, 2010). Sulfonamides possess many types of biological activities and many of them are widely used in therapeutic medicine as analgesic (Zebardast et al, 2009), antimicrobial (Ozbek et al, 2007), anticancer (Lopez et al, 2010), antileishmanial (Bhattacharya et al, 2002), antitumor (Alqasoumi et al, 2010), antidiabetic (Berredjem et al, 2015), antioxidant (Saeedi et al, 2014), anticonvulsant (Kiran et al, 2009), anti-HIV (Al-Soud et al, 2008) antihypertensive (Bhagwat et al, 2014), anti-inflammatory (Chowdhury et al, 2009), antimalarial (Miller et al, 2002), antitubercular (Papadopoulou et al, 2014), antiviral, antiplatelet aggregation (Wang et al, 2003), diuretic (Supuran and Scozzafava, 2000) and anti-carbonic anhydrase (Bertucci et al, 2009;Eroglu, 2008) activities among others. Pak.…”

Vibrational investigation on pharmaceutical activity of m-xylene-4-sulphonic acid by quantum computational and experimental support

“…This is the simplest aromatic sulphonic acid which is a combination of dimethyl benzene and sulphonic acid. Sulphonic acid is from an important group of compounds in medicinal and pharmaceutical chemistry with several biological applications [1][2][3][4]. Basically, when sulphonic groups are adopted with the benzene ring, the pharmaceutical potential is induced in the compound.…”