Synthesis, anti-HIV activity, integrase enzyme inhibition and molecular modeling of catechol, hydroquinone and quinol labdane analogs

2014 ◽  
Vol 24 (1) ◽  
pp. 302-307 ◽  
Author(s):  
Rohan Pawar ◽  
Tiyasa Das ◽  
Sanjay Mishra ◽  
Nutan ◽  
Boskey Pancholi ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Enzyme Inhibition ◽  
Anti Hiv

3D-QSAR Methodologies and Molecular Modeling in Bioinformatics for the Search of Novel Anti-HIV Therapies: Rational Design of Entry Inhibitors

2013 ◽  
Vol 8 (4) ◽  
pp. 452-464 ◽  
Author(s):  
Alejandro Speck-Planche ◽  
Valeria Kleandrova ◽  
Marcus Scotti ◽  
M. Cordeiro
Keyword(s):  
Molecular Modeling ◽  
Rational Design ◽  
3D Qsar ◽  
Entry Inhibitors ◽  
Anti Hiv

Type II diabetes-related enzyme inhibition and molecular modeling study of a novel series of pyrazolone derivatives

2013 ◽  
Vol 23 (6) ◽  
pp. 2834-2846 ◽  
Author(s):  
Shobhitha Shetty ◽  
Balakrishna Kalluraya ◽  
Nithinchandra ◽  
S. K. Peethambar ◽  
Sandeep B. Telkar
Keyword(s):  
Molecular Modeling ◽  
Enzyme Inhibition ◽  
Type Ii Diabetes ◽  
Type Ii ◽  
Molecular Modeling Study ◽  
Pyrazolone Derivatives ◽  
Related Enzyme ◽  
Modeling Study

Novel Benzoxazin-3-one Derivatives: Design, Synthesis, Molecular Modeling, Anti-HIV-1 and Integrase Inhibitory Assay

2020 ◽  
Vol 16 (7) ◽  
pp. 938-946 ◽  
Author(s):  
Mahdieh Safakish ◽  
Zahra Hajimahdi ◽  
Rouhollah Vahabpour ◽  
Rezvan Zabihollahi ◽  
Afshin Zarghi
Keyword(s):  
Molecular Modeling ◽  
Drug Target ◽  
Design Synthesis ◽  
Metal Chelating ◽  
Hydrophobic Site ◽  
Π Stacking Interaction ◽  
Molecular Modeling Studies ◽  
Inhibitory Potential ◽  
Anti Hiv ◽  
Hiv 1

Introduction: Integrase is a validated drug target for anti-HIV-1 therapy. The second generation integrase inhibitors display π-stacking interaction ability with 3’-end nucleotide as a streamlined metal chelating pharmacophore. Method: In this study, we introduced benzoxazin-3-one scaffold for integrase inhibitory potential as bioisostere replacement strategy of 2-benzoxazolinone. Results: Molecular modeling studies revealed that amide functionality alongside oxadiazole heteroatoms and sulfur in the second position of oxadiazole ring could mimic the metal chelating pharmacophore. The halobenzyl ring occupies hydrophobic site created by the cytidylate nucleotide (DC-16). Conclusion: The most potent and selective compound displayed 110 μM IC50 with a selectivity index of more than 2.

scholarly journals Synthesis, anti-HIV activity and molecular modeling study of some new pyrimidine analogues

2014 ◽  
Vol 5 (4) ◽  
pp. 588-594 ◽  
Author(s):  
Yossra Abood Marich ◽  
Niran Jassim Al-Salihi ◽  
Najim Aboud Al-Masoudi
Keyword(s):  
Molecular Modeling ◽  
Molecular Modeling Study ◽  
Pyrimidine Analogues ◽  
Anti Hiv ◽  
Modeling Study

Design, Molecular Modeling, Synthesis, and Anti-HIV-1 Activity of New Indolyl Aryl Sulfones. Novel Derivatives of the Indole-2-carboxamide

2006 ◽  
Vol 49 (11) ◽  
pp. 3172-3184 ◽  
Author(s):  
Rino Ragno ◽  
Antonio Coluccia ◽  
Giuseppe La Regina ◽  
Gabriella De Martino ◽  
Francesco Piscitelli ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Derivatives Of ◽  
Anti Hiv ◽  
Hiv 1
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