PHARMACOPHORE MODELING AND ATOM-BASED 3D-QSAR STUDIES OF ANTIFUNGAL BENZOFURANS

Abstract

A novel series of benzofuran analogs was reported as nonpeptidic Myristoyl-CoA: protein N -myristoyltransferase (Nmt) inhibitors. To find out the common structural requirement of these benzofurans inhibitors, a ligand based pharmacophore and atom-based 3D-QSAR model was generated. A five-point pharmacophore model was developed with two hydrogen bond acceptors (AA), one positive ionic atom (P) and two aromatic ring residues (RR). This is denoted as AAPRR. A statistically significant 3D-QSAR model for training set of 24 compounds was obtained using this pharmacophore hypothesis with correlation coefficient (r2 = 0.916) and high Fisher ratio (F =113.9). Also, the predictive power of generated model for test set of 5 compounds was found to be significant which was confirmed by the high value of cross validated correlation coefficient (q2 = 0.804) and Pearson-R (0.917). The results of ligand based pharmacophore hypothesis and atom based 3D-QSAR model explore the detailed structural perceptivities and also highlights the important binding features of benzofurans with Nmt. 

Authors and Affiliations

Sandeep S. Pathare, Sujit G. Bhansali, Kakasaheb R. Mahadik, Vithal M. Kulkarni

Keywords

Related Articles

CYTOTOXICITY EVALUATION OF CARBON NANOMATERIALS ON HUMAN CELL LINES USING MTT ASSAY

Objective: The aim of this study was to evaluate and compare the in vitro toxicity of three carbon nano particles on five different cell lines.Methods: Human alveolar epithelial (A549) cells, hepatocytes (Hep G2 cells),...

PHARMACOGNOSTIC AND PHYTOCHEMICAL STUDIES OF CASSIA ABSUS SEED EXTRACTS

Objective: To carry out the pharmacognostic and phytochemical analysis of different extracts of seeds of Cassia absus (CA).Methods: The CA plant material (seeds) was studied for its organoleptic, microscopic and physicoc...

CYTOTOXIC EFFECTS OF ALBIZIA ZYGIA (DC) J. F. MACBR, A GHANAIAN MEDICINAL PLANT, AGAINST HUMAN T-LYMPHOBLAST-LIKE LEUKEMIA, PROSTATE AND BREAST CANCER CELL LINES

Objective: The objectives of this study were to investigate the cytotoxic effects of extracts and fractions of Albizia zygia roots (AZR) on human T-lymphoblast-like leukemia (Jurkat), prostate cancer (LNCap) and breast c...

RAPID, HIGHLY EFFICIENT AND STABILITY INDICATING RP-UPLC METHOD FOR THE QUANTITATIVE DETERMINATION OF POTENTIAL IMPURITIES OF CARVEDILOL ACTIVE PHARMACEUTICAL INGREDIENT

Objective: The main objective of the proposed study was to develop a sensitive, rapid and stability indicating reverse phase UV-UPLC method for the quantitative determination of potential impurities in carvedilol.Methods...

DEVELOPMENT OF SPECTROPHOTOMETRIC METHODS FOR THE ANALYSIS OF FLORFENICOL IN BULK AND DOSAGE FORMS

Objectives: The objective of this research was to develop simple, sensitive and accurate zero ( °D), first (1D) and second (2D) order derivative spectrophotometric methods for the analysis of florfenicol in bulk and dos...

Download PDF file
  • EP ID EP579008
  • DOI -
  • Views 76
  • Downloads 0

How To Cite

Sandeep S. Pathare, Sujit G. Bhansali, Kakasaheb R. Mahadik, Vithal M. Kulkarni (2015). PHARMACOPHORE MODELING AND ATOM-BASED 3D-QSAR STUDIES OF ANTIFUNGAL BENZOFURANS. International Journal of Pharmacy and Pharmaceutical Sciences, 7(3), 453-458. https://europub.co.uk/articles/-A-579008