Drug Targets for Cardiovascular-Safe Anti-Inflammatory: In Silico Rational Drug Studies

Autor: Swagatika Dash, Tammanna R. Sahrawat, Monalisa Ray, Dattatreya Kar, Shikha Singh, Sajad Shahbazi
Jazyk: angličtina
Rok vydání: 2016
Předmět:
0301 basic medicine
ERG1 Potassium Channel
Integrins
Anti-Inflammatory Agents
Integrin alpha2
lcsh:Medicine
Pharmacology
Cardiovascular Medicine
Toxicology
Pathology and Laboratory Medicine
01 natural sciences
Vascular Medicine
Physical Chemistry
chemistry.chemical_compound
Drug Metabolism
Medicine and Health Sciences
Drug Interactions
lcsh:Science
Immune Response
media_common
Multidisciplinary
Drug discovery
Heart
Hematology
Extracellular Matrix
Chemistry
Tirofiban
Cardiovascular Diseases
Physical Sciences
medicine.symptom
Cellular Structures and Organelles
Research Article
Drug
Coumaric Acids
medicine.drug_class
media_common.quotation_subject
In silico
Immunology
Predictive Toxicology
Inflammation
Anti-inflammatory
03 medical and health sciences
Caffeic Acids
Signs and Symptoms
Diagnostic Medicine
Eugenol
medicine
Cell Adhesion
Humans
Pharmacokinetics
Blood Coagulation
Binding Sites
Aspirin
Toxicity
Coagulation Disorders
Chemical Bonding
business.industry
lcsh:R
Biology and Life Sciences
Thrombosis
Hydrogen Bonding
Cell Biology
0104 chemical sciences
Protein Structure
Tertiary
010404 medicinal & biomolecular chemistry
030104 developmental biology
chemistry
Docking (molecular)
Celecoxib
Cyclooxygenase 2
Curcumin
Cyclooxygenase 1
Tyrosine
lcsh:Q
business
Drug metabolism
Zdroj: PLoS ONE, Vol 11, Iss 6, p e0156156 (2016)
PLoS ONE
ISSN: 1932-6203
Popis: Cyclooxygenase-2 (COX-2) plays an important role in memory consolidation and synaptic activity, the most fundamental functions of the brain. It converts arachidonic acid to prostaglandin endoperoxide H2. In contrast, if over-expressed, it causes inflammation in response to cytokine, pro-inflammatory molecule, and growth factor. Anti-inflammatory agents, by allosteric or competitive inhibition of COX-2, alleviate the symptoms of inflammation. Coxib family drugs, particularly celecoxib, are the most famous anti-inflammatory agents available in the market showing significant inhibitory effect on COX-2 activity. Due to high cardiovascular risk of this drug group, recent researches are focused on the investigation of new safer drugs for anti-inflammatory diseases. Natural compounds, particularly, phytochemicals are found to be good candidates for drug designing and discovery. In the present study, we performed in silico studies to quantitatively scrutinize the molecular interaction of curcumin and its structural analogs with COX-2, COX-1, FXa and integrin αIIbβIII to investigate their therapeutic potential as a cardiovascular-safe anti-inflammatory medicine (CVSAIM). The results of both ADMET and docking study indicated that out of all the 39 compounds studied, caffeic acid had remarkable interaction with proteins involved in inflammatory response. It was also found to inhibit the proteins that are involved in thrombosis, thereby, having the potential to be developed as therapeutic agent.
Databáze: OpenAIRE
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