Journal ArticleDOI
New pyrazole derivatives: Synthesis, anti-inflammatory activity, cycloxygenase inhibition assay and evaluation of mPGES
Ghaneya S. Hassan,Doaa E. Abdel Rahman,Esraa A. Abdelmajeed,Rana H. Refaey,M. Alaraby Salem,Yassin M. Nissan +5 more
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TLDR
New pyrazole derivatives 2-5 showed good inhibitory activity at a nanomolar level and most compounds exhibited selectivity towards COX-2 inhibition, while all the tested compounds exhibited potent inhibitory effect on the production of PGE2, in addition to their inhibition of COx-2 enzyme.About:
This article is published in European Journal of Medicinal Chemistry.The article was published on 2019-06-01. It has received 72 citations till now. The article focuses on the topics: Docking (molecular) & Pyrazole.read more
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[Non-steroidal anti-inflammatory drugs (NSAIDs)].
TL;DR: For Patients With “Step Therapy” (generic before brand) ONLY: Based on review of available data, the Company may consider brand name non-steroidal anti-inflammatory drugs (NSAIDs) to be eligible for coverage when one of the below patient selection criteria is met.
Journal ArticleDOI
Recent advancement in the discovery and development of COX-2 inhibitors: Insight into biological activities and SAR studies (2008-2019).
Vrinda Sharma,Parth Bhatia,Ozair Alam,Mohd. Javed Naim,Farah Nawaz,Aadil Ahmad Sheikh,Mukund Jha +6 more
TL;DR: This review aims to aid medicinal chemists in the design and discovery of better COX-2 inhibitors constructed on these five heterocyclic pharmacophores by exploring the addition of various moieties to these core rings and their structure-activity relationship along with their molecular modelling data.
Journal ArticleDOI
Recent advancements in the development of heterocyclic anti-inflammatory agents.
TL;DR: This review has highlighted the recent developments in designing and synthesis of various heterocyclic anti-inflammatory molecules along with detailed SAR studies and believes that lead compounds mentioned in the report will help to design and develop novel anti- inflammatory drug molecules targeting various factors involved in the progression of inflammation.
Journal ArticleDOI
Discovery of New Schiff Bases Tethered Pyrazole Moiety: Design, Synthesis, Biological Evaluation, and Molecular Docking Study as Dual Targeting DHFR/DNA Gyrase Inhibitors with Immunomodulatory Activity.
TL;DR: Immunomodulatory activities showed that the promising Schiff bases increase the immunomodulator effect of defense cell and the Schiff base 8a is the highest one by (Intra. killing activity = 136.5 ± 0.3%) having a pyrazole moiety as well as amide function (O=C-NH2) and piperidinyl core.
Journal ArticleDOI
Design, synthesis, and biological evaluation of new pyrimidine-5-carbonitrile derivatives bearing 1,3-thiazole moiety as novel anti-inflammatory EGFR inhibitors with cardiac safety profile.
Salah A. Abdel-Aziz,Ehab S. Taher,Ping Lan,Gihan F. Asaad,Hesham A.M. Gomaa,Nawal A. El-Koussi,Bahaa G.M. Youssif +6 more
TL;DR: In this article, a new series of pyrimidine-5-carbonitrile derivatives 8a-p carrying the 1,3-thiazole moiety has been designed and synthesized as novel anti-inflammatory EGFR inhibitors with cardiac and gastric safety profiles.
References
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VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
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UCSF Chimera--a visualization system for exploratory research and analysis.
Eric F. Pettersen,Thomas D. Goddard,Conrad C. Huang,Gregory S. Couch,Daniel M. Greenblatt,Elaine C. Meng,Thomas E. Ferrin +6 more
TL;DR: Two unusual extensions are presented: Multiscale, which adds the ability to visualize large‐scale molecular assemblies such as viral coats, and Collaboratory, which allows researchers to share a Chimera session interactively despite being at separate locales.
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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
Garrett M. Morris,Ruth Huey,William Lindstrom,Michel F. Sanner,Richard K. Belew,David S. Goodsell,Arthur J. Olson +6 more
TL;DR: AutoDock4 incorporates limited flexibility in the receptor and its utility in analysis of covalently bound ligands is reported, using both a grid‐based docking method and a modification of the flexible sidechain technique.
Journal ArticleDOI
Development and testing of a general amber force field.
TL;DR: A general Amber force field for organic molecules is described, designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharmaceutical molecules that are composed of H, C, N, O, S, P, and halogens.
Journal ArticleDOI
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
Wendy D. Cornell,Piotr Cieplak,Piotr Cieplak,Christopher I. Bayly,Christopher I. Bayly,Ian R. Gould,Ian R. Gould,Kenneth M. Merz,Kenneth M. Merz,David M. Ferguson,David M. Ferguson,David C. Spellmeyer,David C. Spellmeyer,Thomas R. Fox,James W. Caldwell,Peter A. Kollman +15 more
TL;DR: Weiner et al. as mentioned in this paper derived a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecules in condensed phases.