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Albany 2019: 20th Conversation - Abstracts

category image Albany 2019
Conversation 20
June 11-15 2019
Adenine Press (2019)

Identification of Novel Urease Inhibitors: Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies .

Pharmacophore modeling and atom based 3D-QSAR have been developed on N-acylglycino- and hippurohydroxamic acid derivatives, which are known potential inhibitors of urease. This is followed by virtual screening and ADMET (absorption, metabolism, excretion and toxicity) studies on a large library of known drugs in order to get lead molecules as Helicobacter pylori urease inhibitors. A suitable three-featured pharmacophore model comprising one H-bond acceptor and two H-bond donor features (ADD.10) has been found to be the best QSAR model (Figure 1). An external library of compounds (~ 3000 molecules), pre-filtered using Lipinski’s rule of five, has been further screened using the pharmacophore model ADD.10. By analyzing the fitness of the hits with respect to the pharmacophore model and their binding interaction inside the urease active site, four molecules have been identified as extremely good urease inhibitors. Two of these have significant potential and should be taken up for further drug designing process.


Figure 1. Proposed pharmacophore model

Richa Arora
Upasana Issar &
Rita Kakkar*

Richa completed her Ph.D in Computational Chemistry under the guidance of Prof. Rita Kakkar in 2015 and now she is working as an Assistant Professor in University of Delhi. She will deliver a short oral from the platform.

Computational Chemistry Laboratory
Department of Chemistry
University of Delhi
Delhi-110 007, India
*e-mail: rkakkar@chemistry.du.ac.in
Ph. +911127666313