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

Authors

  • Sandeep S. Pathare Bharati Vidyapeeth University
  • Sujit G. Bhansali Bharati Vidyapeeth University
  • Kakasaheb R. Mahadik Bharati Vidyapeeth University
  • Vithal M. Kulkarni Department of Pharmaceutical Chemistry, Poona College of Pharmacy, Bharati Vidyapeeth University, Erandwane, Pune - 411038, Maharashtra, India

Keywords:

PHASE, Ligand based pharmacophore, Atom based 3D-QSAR, Nmt Inhibitors

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.

 

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Author Biography

Vithal M. Kulkarni, Department of Pharmaceutical Chemistry, Poona College of Pharmacy, Bharati Vidyapeeth University, Erandwane, Pune - 411038, Maharashtra, India

Department of Pharmaceutical Chemistry

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Published

01-03-2015

How to Cite

Pathare, S. S., S. G. Bhansali, K. R. Mahadik, and V. M. Kulkarni. “PHARMACOPHORE MODELING AND ATOM-BASED 3D-QSAR STUDIES OF ANTIFUNGAL BENZOFURANS”. International Journal of Pharmacy and Pharmaceutical Sciences, vol. 7, no. 3, Mar. 2015, pp. 453-8, https://mail.innovareacademics.in/journals/index.php/ijpps/article/view/4734.

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