The quantum chemical and structure-based technique heuristic molecular lipophilicity potential (HMLP) is used in the liver alcohol dehydrogenase (LADH) study of molecular family pyrazole and derivatives. The molecular lipophilic index LM, molecular hydrophilic index HM, lipophilic indices lss, and hydrophilic indices hss of the substitutes (fragments), and atomic lipophilicity indices las are c...

Quantitative Structure-Activity Relationship (2D-QSAR) models for binding affinity constants (log Ki) of 78 flavanoid ligands towards the benzodiazepine site of GABA (A) receptor complex were estimated using the PRECLAV (Property-Evaluation by Class Variables) program. The best MLR equation with nine PRECLAV descriptors has R = 0.843 and C = 0.782. Attempt is also made for obtaining 2D-QSAR mod...

A series of 3and 4-substituted 7-hydroxycoumarins analogues were analyzed for structure–activity relationship using sphere exclusion algorithm method. The QSAR studies were analyzed and the structural features contributing to the enhancement of activity were identified. 2D-QSAR statistically significant model with coefficient of determination (r2) of 0.8291 and cross validated correlation coeff...

Topological fuzzy pharmacophore triplets (2D-FPT), using the number of interposed bonds to measure separation between the atoms representing pharmacophore types, were employed to establish and validate quantitative structure-activity relationships (QSAR). Thirteen data sets for which state-of-the-art QSAR models were reported in literature were revisited in order to benchmark 2D-FPT biological ...

In this paper, a three level in silico approach was applied to investigate some important structural and physicochemical aspects of a series of anthranilic acid derivatives (AAD) newly identified as potent partial farnesoid X receptor (FXR) agonists. Initially, both two and three-dimensional quantitative structure activity relationship (2D- and 3D-QSAR) studies were performed based on such AAD ...

The Peroxisome proliferators-activated receptors (PPARs) constitute a highly conserved set of ligand activated transcription factors in the nuclear hormone receptor subfamily. Selective modulation of PPAR could provide significant anti-diabetic activity with the reduction or elimination of side effects. These have increasingly become attractive targets for developing novel anti-type 2 diabetic ...

A new drug design method, the multiple field three-dimensional quantitative structure-activity relationship (MF-3D-QSAR), is proposed. It is a combination and development of classical 2D-QSAR and traditional 3D-QSAR. In addition to the electrostatic and van der Waals potentials, more potential fields (such as lipophilic potential, hydrogen bonding potential, and nonthermodynamic factors) are in...

We report on the prediction accuracy of ligand-based (2D QSAR) and structure-based (MedusaDock) methods used both independently and in consensus for ranking the congeneric series of ligands binding to three protein targets (UK, ERK2, and CHK1) from the CSAR 2011 benchmark exercise. An ensemble of predictive QSAR models was developed using known binders of these three targets extracted from the ...

Abstract: Background and Aim: In an effort of drug development in the area HIV, present work deals with 2D 3D QSAR thiazolidinone derivatives against HIV-RT activity as a powerful method for elucidation relationships between structure activity. Materials Methods: were performed using MLR SA kNN respectively. Models which had higher predictability generated indicated from their statistical param...