PM3 Method based QSAR Study of the Derivatives of Thiadiazole and Quinoxaline for Antiepileptic Activity using Topological Descriptors

Abstract

QSAR study of the derivatives of thiadiazole and quinoxaline has been performed for the antiepileptic activity using the topological descriptors viz., molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 2), shape index (basic kappa, order 3), valence connectivity index (order 0, standard), valence connectivity index (order 1, standard) and valence connectivity index (order 2, standard). In the best QSAR model, the descriptors are molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 3) and valence connectivity index (order 0, standard). In this QSAR model, the regression coefficient is 0.872435 and cross-validation coefficient is 0.832189, which indicate that this QSAR model can be used to predict the antiepileptic activity of any compound belonging to this series. QSAR model developed using single descriptor shape index (basic kappa, order 1) or shape index (basic kappa, order 3) or valence connectivity index (order 2, standard) also has good predictive power.

1,3‐Oxazole‐isoniazid hybrids: Synthesis, antitubercular activity, and their docking studies

“…It is assumed that the combination of two or more bioactive heterocycles in a single molecule may not only synergize their biological potency but may also improve their ability to act upon more than one biological target. As per the reports, a large number of scaffolds with the incorporation of two molecular entities on a single frame, with varied biological profiles, display unusual enhanced biological properties …”

“…As per the reports, a large number of scaffolds with the incorporation of two molecular entities on a single frame, with varied biological profiles, display unusual enhanced biological properties. [31] Keeping this in mind, we have designed and synthesized target molecules (10a-l) based on the concept of molecular hybridization, which makes it possible to bring together biologically potent entities, that is, INH-oxazole, into a single molecular framework Figure 2. All new INH-oxazole hybrids were characterized using various spectroanalytical techniques and were evaluated for their in vitro antitubercular activity against M. tuberculosis H37Rv.…”

Design, synthesis, in vitro and in silico evaluation of indole-based tetrazole derivatives as putative anti-breast cancer agents

“…The final result is a mixed pharmacophore with structural functionalities of multiple active compounds, resulting in synergistic, augmented, or modulated properties derived from individual components. 13,14 The significance of indole-based heterocycles in cancer drug exploration has notably increased in recent years. [15][16][17] Further, tetrazole derivatives have been developed to target BC.…”

Synthesis of the First Representatives of new 3,3a‐Dihydro‐1H‐Imidazo[4′,5′:4,5]Imidazo[2,1‐b]thia(selena)zole Heterocyclic Systems with Fungicidal Activity

“…[5,[8][9][10] One of the widely used method for the synthesis of new biologically active compounds is the combination of several pharmacophoric fragments into one molecule. [11] Compounds containing thiazolidinone, selenazole, and 5thioxohexahydroimidazo [4,5-d]imidazol-2(1H)-one moieties have been found to exhibit high fungicidal activity against Venturia inaequalis (V. i.…”