MOLECULAR DOCKING STUDIES ON FLAVONOID COMPOUNDS: AN INSIGHT INTO AROMATASE INHIBITORS
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2014, Vol 6, Issue 10
Abstract
Objective: Aromatase is a key enzyme that plays a crucial role in the synthesis of estrogen and has a major effect in pathogenesis of estrogen‑dependent disease, including breast cancer, endometrial cancer, and endometriosis. The abnormal over expression of aromatase can be inhibited by aromatase inhibitors. The objective of the present study is to evaluate the binding interaction of flavonoid compounds with cytochrome P450 enzyme aromatase, which is involved in the metabolism of estrogens and considered as a powerful target for treatment of estrogen-dependent breast cancers.Methods: To understand the mechanisms involved in the binding of flavonoid compounds and their interactions with the binding site of aromatase, molecular docking studies were carried using Autodock 4.2.Results: The docking results revealed that, benzoflavanones showed higher binding affinity compared to other class of compounds. The presence of hydrogen bond interaction and cation–π interaction contributed to their higher binding affinity. The flavonoid compounds with unsubstituted or less substituted rings showed higher binding affinity than those with substituted rings. The hydrogen bonding interactions were predominant in all the classes of compounds considered for the study and were found to be important for inhibition. The docking studies showed that the binding energies mainly depend on aromatic properties like cation–π and π–π interactions. These properties play a key role in determining the biological activity of flavonoid compounds.Conclusion: The present findings provided valuable information on the binding process of flavonoid compounds to the binding site of aromatase and revealed the structural requirement needed for binding.Â
Authors and Affiliations
Indu A. G, Punnagai Munusami, C. S. Vasavi, Divya G.
Keywords
Related Articles
- EP ID EP579416
- DOI -
- Views 102
- Downloads 0
ACUTE DERMAL TOXICITY OF COAL FLY ASH NANOPARTICLES IN VIVO
Objectives: To study the toxicity effects of coal fly ash nanoparticles-induced acute dermal toxicity in Wistar albino rats.Methods: Acute dermal toxicity studies for coal fly ash nanoparticles (CFA-NPs) were conducted i...
IN VITRO CYTOTOXIC ACTIVITY OF CLERODENDRUM INFORTUNATUM L. AGAINST T47D, PC-3, A549 AND HCT-116 HUMAN CANCER CELL LINES AND ITS PHYTOCHEMICAL SCREENING
Objective: Present investigation accounts for scientific evaluation of the plant Clerodendrum infortunatum L. for its medicinal efficacy which includes phytochemical screening and anticancer activities.Methods: Phytochem...
FORMULATION, EVALUATION AND SOLID-STATE THERMOGRAPHIC CHARACTERIZATION OF CFC FREE BECLOMETASONE DIPROPIONATE PRESSURIZED METERED DOSE INHALATION
Objective: In view of the aim, the objective of the present work was to develop a solution based pulmonary drug delivery system containing Beclometasone dipropionate 250mcg using a Hydrofluoroalkane (HFA 134a and HFA 227...
EXCIPIENTS COPROCESSING INFLUENCE ON THE INTERACTING VARIABLES THAT AFFECT THE DISINTEGRATION PROPERTIES OF A PARACETAMOL TABLET FORMULATION
Objective: Neem gum (NMG) was coprocessed with lactose (LTC) at different ratios to produce novel binders.Methods: The quantitative individual and interaction effects of formulation variables, nature of the coprocessed b...
EVALUATION OF ANALGESIC AND ANTI-INFLAMMATORY ACTIVITIES OF FORMULATION CONTAINING CAMPHOR, MENTHOL AND THYMOL
Objective: To determine analgesic and anti-inflammatory activity of a oily formulation containing camphor, menthol and thymol as ingredients in wistar albino mice and rats.Methods: Acute toxicity studies were done as per...