Pharmacophore Modeling and Atom-based 3d-qsar Studies of Antifungal Benzofurans
Year: 2015
Type: article
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 (r 2 = 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 (q 2 = 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.
Institution: Bharati Vidyapeeth (Deemed to be University)
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: diamond
OpenAlex ID: W1848797431