Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Structure-Activity Relationships and Drug Design

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...

G Protein-coupled Receptors

G Protein-coupled Receptors

G Protein-Coupled Receptors or GPCRs are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to sensory stimuli such as light, odors, hormones, cytokines, or neurotransmitters.
GPCRs are also called heptahelical, 7TM, or serpentine receptors, and consist of seven (H1-H7) transmembrane alpha-helices that span the bilayer to form a cylindrical core. The transmembrane helices are connected by three extracellular loops and three...

Local Anesthetics: Chemistry and Structure-Activity Relationship

Local Anesthetics: Chemistry and Structure-Activity Relationship

Local anesthetics (LAs) are drugs that induce a temporary loss of sensation in a limited body area, preventing pain. Cocaine was the first local anesthetic discovered in the late 19th century. Cocaine is a benzoic acid ester obtained from the leaves of coca shrubs and was often used for its psychotropic effects. Cocaine was first isolated in 1860 by Albert Niemann. Sigmund Freud studied the physiological actions of cocaine. Carl Koller later introduced it into clinical practice in 1884 as a...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

In silico analysis of mt 16S rRNA sequences of ocypodid crabs.

International journal of bioinformatics research and applications·2013

Same author

Prevalence of ESBL-Producing Klebsiella pneumoniae Isolates in Tertiary Care Hospital.

ISRN microbiology·2013

Same author

Protective effect of Hemidesmus indicus L. R. Br. against bromobenzene-induced mitochondrial dysfunction in rat kidney.

The American journal of Chinese medicine·2012

Same author

MycoRRdb: a database of computationally identified regulatory regions within intergenic sequences in mycobacterial genomes.

PloS one·2012

Same author

In silico analysis of Pycnoporus cinnabarinus laccase active site with toxic industrial dyes.

Journal of molecular modeling·2011

Same author

Structural and docking studies of Leucaena leucocephala Cinnamoyl CoA reductase.

Journal of molecular modeling·2010

Search research articles

Related Experiment Video

Updated: May 13, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

COX-2 structural analysis and docking studies with gallic acid structural analogues.

M Amaravani¹, Nirmal K Prasad, Vadde Ramakrishna

¹Department of Biotechnology & Bioinformatics, Yogi Vemana University, Kadapa, 516 003 A,P INDIA.

|March 14, 2013

Summary

Emblica officinalis compounds show cyclooxygenase-2 (COX-2) inhibition. Gallic acid is effective, but three novel compounds exhibit stronger binding and potential as COX-2 inhibitors for inflammatory and cardiovascular conditions.

Keywords:

COX-2 Cyclooxygenase Docking studies Gallic acid Indian gooseberry

Related Experiment Videos

Last Updated: May 13, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

Area of Science:

Pharmacology
Natural Products Chemistry
Biochemistry

Background:

Emblica officinalis, an Ayurvedic herb, contains compounds with cyclooxygenase-2 (COX-2) inhibitory potential.
COX-2 is an oxidoreductase enzyme implicated in prostaglandin biosynthesis, inflammation, and cardiovascular events, making it a significant research focus.
Mus musculus COX-2 shares conserved sequence and structural patterns with human COX-2, facilitating comparative studies.

Purpose of the Study:

To investigate the COX-2 inhibitory effects of compounds isolated from Emblica officinalis.
To identify novel COX-2 inhibitors with enhanced binding affinity compared to gallic acid.

Main Methods:

Molecular modeling and docking analysis were employed to assess the interaction of gallic acid and its analogues with the COX-2 active site.
Comparative analysis of binding affinities was performed.

Main Results:

Gallic acid demonstrated inhibitory effects against COX-2.
Three gallic acid analogues—2-[(2E,4E)-hexa-2,4-dienyl]-3,4,5-trihydroxybenzoic acid, (3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate, and 3-hydroxy-4-sulfooxybenzoic acid—showed significantly stronger interaction and binding at the COX-2 active site than gallic acid.

Conclusions:

The identified gallic acid analogues represent potent inhibitors of COX-2.
These compounds warrant further investigation as potential therapeutic agents for COX-2-mediated conditions, including inflammatory and cardiovascular diseases.