Journal ArticleDOI
Pharmacophore modeling and virtual screening for designing potential 5-Lipoxygenase inhibitors
Polamarasetty Aparoy,Kakularam Kumar Reddy,Suresh K. Kalangi,T. Chandramohan Reddy,Pallu Reddanna +4 more
Reads0
Chats0
TLDR
Chemical feature based pharmacophore models of inhibitors of 5-LOX have been developed with the aid of HipHop and HypoGen modules within Catalyst program package and validated, suggesting the usefulness of the model in screening of various small molecule libraries and identification of potential lead compounds for 5- LOX inhibition.About:
This article is published in Bioorganic & Medicinal Chemistry Letters.The article was published on 2010-02-01. It has received 21 citations till now. The article focuses on the topics: Pharmacophore & Virtual screening.read more
Citations
More filters
Journal ArticleDOI
Structure and Ligand Based Drug Design Strategies in the Development of Novel 5-LOX Inhibitors
TL;DR: A comprehensive review on structure based drug design strategies in the development of novel 5-LOX inhibitors is presented in this article.
Journal ArticleDOI
Design, synthesis and identification of novel substituted 2-amino thiazole analogues as potential anti-inflammatory agents targeting 5-lipoxygenase.
TL;DR: It is promising to note that the activities displayed by both the lead inhibitors, 2m and 3f, are better than the commercial drug, Zileuton, and could be further developed as drugs against inflammation.
Journal ArticleDOI
Exploration of binding site pattern in arachidonic acid metabolizing enzymes, Cyclooxygenases and Lipoxygenases
Kakularam Kumar Reddy,Veena Kumari Vidya Rajan,Ashish Gupta,Polamarasetty Aparoy,Pallu Reddanna,Pallu Reddanna +5 more
TL;DR: It has been identified that aliphatic and aromatic interactions are the most common in all the enzymes and in addition interactions unique to each one of these enzymes were identified.
Journal ArticleDOI
Three-Dimensional Pharmacophore Modeling of Liver-X Receptor Agonists
TL;DR: The approach to identify reliable pharmacophore models through combining both ligand- and structure-based approaches is reported, which shows that the model is capable of predicting a LXRβ agonist activity.
Journal ArticleDOI
Discovery and biological evaluation of novel 1,4-benzoquinone and related resorcinol derivatives that inhibit 5-lipoxygenase
Rosanna Filosa,Antonella Peduto,Polamarasetty Aparoy,Anja M. Schaible,Susann Luderer,Verena Krauth,Carmen Petronzi,Antonio Massa,Mario De Rosa,Pallu Reddanna,Oliver Werz +10 more
TL;DR: The discovery and biological evaluation of novel series of 1,4-benzoquinones and respective resorcinol derivatives that efficiently inhibit human 5-LO with little effects on other human lipoxygenases are presented.
References
More filters
Journal ArticleDOI
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
Bernard R. Brooks,Robert E. Bruccoleri,Barry D. Olafson,David J. States,S. Swaminathan,Martin Karplus +5 more
TL;DR: The CHARMM (Chemistry at Harvard Macromolecular Mechanics) as discussed by the authors is a computer program that uses empirical energy functions to model macromolescular systems, and it can read or model build structures, energy minimize them by first- or second-derivative techniques, perform a normal mode or molecular dynamics simulation, and analyze the structural, equilibrium, and dynamic properties determined in these calculations.
Journal ArticleDOI
Development and validation of a genetic algorithm for flexible docking.
TL;DR: GOLD (Genetic Optimisation for Ligand Docking) is an automated ligand docking program that uses a genetic algorithm to explore the full range of ligand conformational flexibility with partial flexibility of the protein, and satisfies the fundamental requirement that the ligand must displace loosely bound water on binding.
Journal ArticleDOI
Drug-like properties and the causes of poor solubility and poor permeability
TL;DR: There are currently about 10000 drug-like compounds, and true diversity does not exist in experimental combinatorial chemistry screening libraries because current ADME experimental screens are multi-mechanisms, and predictions get worse as more data accumulates.
Journal ArticleDOI
Enhanced Synthesis of Leukotriene B4 by Colonic Mucosa in Inflammatory Bowel Disease
TL;DR: The presence of significant amounts of leukotriene B4 in colonic mucosa in patients with inflammatory bowel disease, combined with the known biologic effects of leucotrienes B4, suggests that it may be an important mediator of inflammation in inflammatory bowel Disease.