Molecular Docking of Seed Bioactives as Dual COX-2 and LOX-3 Inhibitors in Context to Osteoarthritis


Pharmacognosy Communications,2018,8,3,97-102.
Published:July 2018
Type:Original Article

Molecular Docking of Seed Bioactives as Dual COX-2 and LOX-3 Inhibitors in Context to Osteoarthritis

Lydia Jothi1, Asma Saqib1, Chandrakant Shivappa Karigar1, Shailasree Sekhar2,*

1Institution of Excellence, Vijnana Bhavana, University of Mysore, Mysuru – 570006, Karnataka, INDIA.

2Department of Biochemistry, Bangalore University, Bengaluru – 560 056, Karnataka, INDIA.


Introduction: Potent anti-inflammatory seed bioactives through dual inhibition of cyclooxygenase (COX)-2 and lipoxygenase (LOX)-3 were evaluated by a computational approach, routinely used to reduce cost and time in drug discovery. Methods: The strategy employed in this study could be split into the two categories of screening and docking. Results: The analysis resulted in seven Lipinski compliant hits (epicatechin, 3, 4-Dihydroxy phenyl acetic acid, gallic acid, 3, 4-Dihydroxy benzoate, procyanidin, ascorbic acid, oxacyclohexadecan-2-one, 16 ethyl). They were docked to the crystal structure of COX-2; 1PXX and LOX-3; 1JNQ and scored to identify structurally novel ligands that make similar interaction to the known ligands (diclofenac) and many have different interactions with other parts of the binding sites on crystal structure. These ligands were prepared by following the appropriate procedures and in silico molecular docking analysis were performed to by a FleX X tool. 3,4-Dihydroxyphenyl acetic acid and epicatechin had the highest binding energy with hydrogen bonding to crucial SER530 and TYR385 amino acid residues of COX-2. Gallic acid and epicatechin are promising lead compounds for LOX-3 inhibition with a binding pose depicting hydrogen bonding to ASP766, GLN716 and GLN514 were encouraging. In vivo enzyme inhibition studies recorded microgram/mL for 3,4-dihydroxyphenyl acetic acid and epicatechin for inhibiting COX-2 were 28 and 35.25 microgram/ mL respectively in comparison to diclofenac with 1.3 microgram/ mL (p ≤ 0.05). Gallic acid and epicatechin inhibited LOX-3 with IC50 of 25 and 42 microgram/mL respectively in comparison to diclofenac with 1.5 microgram/ mL (p ≤ 0.05). Conclusion: The current data supports the presence of potent bioactives naturally and conclusive proof could be provided by further clinical studies.

Founded:  In 2004, as the PHCOG.NET – a non-profit private organization dedicated to Natural Products Research leading to develop promising drugs. Our main mission is to make information on herbal drug research readily available in different formats to suit the individual needs.

Pharmacognosy Communications [Phcog Commn.] is a new quarterly journal published by Phcog.Net. It is a peer reviewed journal aiming to publish high quality original research articles, methods, techniques and evaluation reports, critical reviews, short communications, commentaries and editorials of all aspects of medicinal plant research. The journal is aimed at a broad readership, publishing articles on all aspects of pharmacognosy, and related fields. The journal aims to increase understanding of pharmacognosy as well as to direct and foster further research through the dissemination of scientific information by the  publication of manuscripts. The submission of original contributions in all areas of pharmacognosy are welcome.

The journal aims to cater the latest outstanding developments in the field of pharmacognosy and natural products and drug design covering but not limited to the following topics:

  • Pharmacognosy and pharmacognistic investigations
  • Research based ethnopharmacological evaluations
  • Biological evaluation of crude extracts, essential oils and pure isolates
  • Natural product discovery and evaluation
  • Mechanistic studies
  • Method and technique development and evaluation
  • Isolation, identification and structural elucidation of natural products
  • Synthesis and transformation studies

Distinctions:  The most widely read, cited, and known Pharmacognosy Communications and website is well browsed with all the articles published. More than 20,000 readers in nearly every country in the world each month

Aim and Scope | Editorial Board | Indexed & Abstracted | Instruction to Authors | Manuscript Submission & Charges

Subjects Covered : Natural Products, Pharmacognosy, Phytochemistry, Marine Pharmacognosy and Zoo Pharmacognosy
ISSN :2249-0159 (Print) ; 2249-0167 (Online) Frequency : Quarterly Rapid at a time publication (4 issues/year)

Indexed and Abstracted in : Chemical Abstracts, Excerpta Medica / EMBASE, Google Scholar, CABI Full Text, Ulrich’s International Periodical Directory, ProQuest, Journalseek & Genamics, PhcogBase, EBSCOHost, Academic Search Complete, Open J-Gate, SciACCESS.
Rapid publication: Average time from submission to first decision is 30 days and from acceptance to In Press online  publication is 45 days.
Open Access Journal: Phcog Commn. is an open access journal, which allows authors to fund their article to be open access from publication.