A novel 4D-QSAR approach which makes use of the molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package is presented in this study. This new methodology, named LQTA-QSAR (LQTA, Laboratório de Quimiometria Teórica e Aplicada), has a module (LQTAgrid) that calculates intermolecular interaction energies at each grid point considering probes and all aligned ...

The renin–angiotensin–aldosterone system is the well established endocrine system having significant role in preserving hemodynamic stability. Renin is secreted from the juxtaglomerular cells of the kidney. Phenylpiperazine derivatives have been reported as human renin inhibitor. To perform predictive QSAR modeling for 27 phenylpiperazine derivatives as renin enzyme inhibitors. The IC50 values ...

Histone deacetylase 2 is a promising target for drug intervention and its inhibitors are useful in treating cancer. QSAR (2D and 3D) studies were performed on a series of N-(2-Aminophenyl)-Benzamide derivatives using Cerius2 software (accelrys). QSAR study performed on 25 analogues of which 21 were used in the training set and the rest 4 considered for the test set. 2DQSAR study performed using...

Immunomodulation is the process of alteration in immune response due to foreign intrusion of molecules inside the body. Along with the available drugs, a large number of herbal drugs are promoted in traditional Indian treatments, for their immunomodulating activity. Natural coumarinolignoids isolated from the seeds of Cleome viscose have been recognized as having hepatoprotective action and hav...

Lanosterol Synthase is an attractive target for antihypercholesterolemeic drug design. A set of 26 molecules having lanosterol synthase inhibitory activity was used for pharmacophoric hypothesis and atom based QSAR analysis. Inhibitory concentrations (pIC50) of these compounds were ranged from 7.452 to 8.721. Pharmacophoric hypothesis AAHPR.174 had the best survival score of 3.560. On the basis...

UNLABELLED BACKGROUND Coronary heart disease continues to be the leading cause of mortality and a significant cause of morbidity and account for nearly 30% of all deaths each year worldwide. High levels of cholesterol are an important risk factor for coronary heart disease. The blockage of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase activity by small molecule inhibitors has bee...

Phosphodiesterase-4 (PDE4) plays an important role in treatment of asthma and chronic obstructive pulmonary disease. Thirty-one analogs displaying variable inhibition of PDE4 were selected to develop models for establishing three-dimensional quantitative structure-activity relationships (3D-QSAR). Comparative molecular field analysis (CoMFA) was conducted on the group of analogs to determine th...

Insubria QSPR PaDEL-Descriptor model for Melting Point prediction of Polybrominated Diphenyl Ethers. 1.2.Other related models: E. Papa, S. Kovarich, P. Gramatica, 2009, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers, QSAR & Comb.Sci. 28, 790-796. [10] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A ...

A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting the αglucosidase inhibitory activity. The model was produced by using the multiple linear regression (MLR) technique on a twenty one compound database that consists of newly discovered 2,4-thiazolidinediones. The major conclusion of this study is that molecular weight, wiener index, andre...

Polo-like kinase 1, an important enzyme with diverse biological actions in cell mitosis, is a promising target for developing novel anticancer drugs. A combined molecular docking, structure-based pharmacophore modeling and three-dimensional quantitative structure-activity relationship (3D-QSAR) study was performed on a set of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as PLK1 inhibit...