Homology modeling in drug discovery: current trends and applications
CN Cavasotto, SS Phatak - Drug discovery today, 2009 - Elsevier
As structural genomics (SG) projects continue to deposit representative 3D structures of
proteins, homology modeling methods will play an increasing role in structure-based drug …
proteins, homology modeling methods will play an increasing role in structure-based drug …
[HTML][HTML] Homology modeling a fast tool for drug discovery: current perspectives
VK Vyas, RD Ukawala, M Ghate… - Indian journal of …, 2012 - ncbi.nlm.nih.gov
Major goal of structural biology involve formation of protein-ligand complexes; in which the
protein molecules act energetically in the course of binding. Therefore, perceptive of protein …
protein molecules act energetically in the course of binding. Therefore, perceptive of protein …
Progress in structure based drug design for G protein-coupled receptors
M Congreve, CJ Langmead, JS Mason… - Journal of medicinal …, 2011 - ACS Publications
In 1998, Bikker, Trumpp-Kallmeyer, and Humblet published a Perspective in this journal
entitled “G-Protein Coupled Receptors: Models, Mutagenesis and Drug Design” and …
entitled “G-Protein Coupled Receptors: Models, Mutagenesis and Drug Design” and …
Synthesis and properties of hydrazones bearing amide, thioamide and amidine functions
This review provides detailed methods for the synthesis, structures and chemical properties
of hydrazones bearing carboxamide, thioamide and amidine functions. The main accent was …
of hydrazones bearing carboxamide, thioamide and amidine functions. The main accent was …
New class of potent antitumor acylhydrazone derivatives containing furan
Z Cui, Y Li, Y Ling, J Huang, J Cui, R Wang… - European journal of …, 2010 - Elsevier
A pair of chemical isomeric structures of N-acylhydrazone compounds I and II were
designed and synthesized. The reaction was carried out with high diastereoselectivity to …
designed and synthesized. The reaction was carried out with high diastereoselectivity to …
Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
F Spyrakis, CN Cavasotto - Archives of biochemistry and biophysics, 2015 - Elsevier
Abstract Structure-based virtual screening is currently an established tool in drug lead
discovery projects. Although in the last years the field saw an impressive progress in terms …
discovery projects. Although in the last years the field saw an impressive progress in terms …
Synthesis of Novel N-Acylhydrazones and Their CN/NN Bond Conformational Characterization by NMR Spectroscopy
In this article, a synthesis of N'-(benzylidene)-2-(6-methyl-1 H-pyrazolo [3, 4-b] quinolin-1-yl)
acetohydrazides and their structural interpretation by NMR experiments is described in an …
acetohydrazides and their structural interpretation by NMR experiments is described in an …
Computational chemistry in drug lead discovery and design
CN Cavasotto, MG Aucar… - International Journal of …, 2019 - Wiley Online Library
The main contributions of our group during the last 15 years developing and using
biomolecular simulation tools in drug lead discovery and design, in close collaboration with …
biomolecular simulation tools in drug lead discovery and design, in close collaboration with …
Characterization of Amide Bond Conformers for a Novel Heterocyclic Template of N-acylhydrazone Derivatives
AB Lopes, E Miguez, AE Kümmerle, VM Rumjanek… - Molecules, 2013 - mdpi.com
Herein we describe NMR experiments and structural modifications of 4-methyl-2-
phenylpyrimidine-N-acylhydrazone compounds (aryl-NAH) in order to discover if duplication …
phenylpyrimidine-N-acylhydrazone compounds (aryl-NAH) in order to discover if duplication …
High-throughput and in silico screenings in drug discovery
SS Phatak, CC Stephan… - Expert Opinion on Drug …, 2009 - Taylor & Francis
Background: In the current situation of weak drug pipelines, impending patent expiration of
several blockbuster drugs, industry consolidation and changing business models that target …
several blockbuster drugs, industry consolidation and changing business models that target …