scholarly journals QSAR, Pharmacophore Mapping and Molecular Docking of 2,4-Diaminoquinazoline as Antitubercular Scaffold: A Computational Hybrid Approach

2019 ◽  
Vol 81 (6) ◽  
Author(s):  
Priyanka Bose ◽  
Mitali Mishra ◽  
Asmita Gajbhiye ◽  
S. K. Kashaw
Keyword(s):  
Molecular Docking ◽  
Hybrid Approach ◽  
Pharmacophore Mapping

Multidimensional (3D/4D-QSAR) probability-guided pharmacophore mapping: investigation of activity profile for a series of drug absorption promoters

RSC Advances ◽  
2016 ◽  
Vol 6 (80) ◽  
pp. 76183-76205 ◽  
Author(s):  
A. Bak ◽  
V. Kozik ◽  
A. Smolinski ◽  
J. Jampilek
Keyword(s):  
Cholic Acid ◽  
Drug Absorption ◽  
Hybrid Approach ◽  
Potential Drug ◽  
Pharmacophore Mapping ◽  
Activity Profile ◽  
Cholic Acid Derivatives

A hybrid approach that combines 3D and 4D-QSAR methods based on grid and neural paradigms with automated IVE-PLS procedure was examined to identify the pharmacophore pattern for cholic acid derivatives as potential drug absorption promoters.

Design of dual MMP-2/HDAC-8 inhibitors by pharmacophore mapping, molecular docking, synthesis and biological activity

RSC Advances ◽  
2015 ◽  
Vol 5 (88) ◽  
pp. 72373-72386 ◽  
Author(s):  
Amit K. Halder ◽  
Sumana Mallick ◽  
Deep Shikha ◽  
Achintya Saha ◽  
Krishna D. Saha ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Migration And Invasion ◽  
Pharmacophore Mapping ◽  
Cancer Migration

Recent analyses have highlighted the promotion of cancer migration and invasion, mediated through HDAC via MMP-2 and MMP-9.

Computational identification of JAK2 inhibitors: a combined pharmacophore mapping and molecular docking approach

2014 ◽  
Vol 24 (4) ◽  
pp. 1449-1467 ◽  
Author(s):  
Rohit Y. Sathe ◽  
Seema A. Kulkarni ◽  
Raja Natesan Sella ◽  
Thirumurthy Madhavan
Keyword(s):  
Molecular Docking ◽  
Pharmacophore Mapping ◽  
Docking Approach ◽  
Computational Identification ◽  
Jak2 Inhibitors

scholarly journals Pharmacophore modeling and virtual screening studies for discovery of novel farnesoid X receptor (FXR) agonists

RSC Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 2158-2166
Author(s):  
Shizhen Zhao ◽  
Wenjing Peng ◽  
Xinping Li ◽  
Le Wang ◽  
Wenbo Yin ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Pharmacophore Modeling ◽  
Farnesoid X Receptor ◽  
Pharmacophore Mapping

In this study, we have employed an integrated virtual screening by combining ligand-based pharmacophore mapping and molecular docking to identify novel nonsteroidal FXR agonists.

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