Research paper of Dr Shashikant V Bhandari
                     Research paper of Dr. Shashikant V Bhandari for the Winter 2014
Title: Structure Optimization of Neuraminidase Inhibitors as Potential anti-influenza (H1N1 
Inhibitors)Using QSAR and Molecular Docking studies.
Authors:Shashikant V Bhandari,  
Journal Details: International Journal of Pharmaceutical Sciences and Drug Research, (2020), 
12(2), 129-135.
Publisher: National Library of Medicine, 8600 Rockey Hill, Pike, Betheda, MD, 20894. 
Description: This research article is about the urgent need of neuraminidase inhibitors (NI) has 
provided an impetus for understanding the structure requisite at molecular level. Our search for 
selective inhibitors of neuraminidase has led to the identification of pharmacophoric 
requirements at various positions around acyl thiourea pharmacophore. The main objective of 
present study is to develop selective NI, with least toxicity and drug like ADMET properties. 
Electronic, Steric requirements were defined using kohnone nearest neighbour- molecular field 
analysis (kNN-MFA) model of 3D-QSAR studies. Results generated by QSAR studies showed 
that model has good internal as well as external predictivity. Such defined requirements were 
used to generate new chemical entities which exhibit higher promising predicted activities. To 
check selective binding of designed NCE's docking studies were carried out using the crystal 
structure of the neuraminidase enzyme having co-crystallized ligand Oseltamivir. Thus, 
molecular modelling provided a good platform to optimize the acyl thiourea pharmacophore for 
designing its derivatives having potent anti-viral activity.
Keywords: Anti-influenza agents; Drug design; Molecular Modelling; Neuraminidase Inhibitors;
Optimization.
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