IN SILICO STUDIES ON PLANT DERIVED COMPONENTS OF CISSUS QUADRANGULARIS AGAINST COX-2 ENZYME
Keywords:
Cissus quadrangularis, Inflammation, COX-2, Nil, Molecular dockingAbstract
-
Objective: Cissus quadrangularis, a perennial plant of grape family is traditionally used as an herbal medicine for treating inflammation caused by hemorrhoids, gastric ulcer and bone disorders. COX-2 is an oxidoreductase enzyme having a role in inflammatory responses. The objective of this study was to show the drug-likeness and the binding of Cissus quadrangularis derived biologically active compounds against the inflammation associated target COX-2 enzyme.
Methods: The 3D structure of COX-2 enzyme protein structure was taken from PDB database (PDB ID: 6cox). The structures of plant derived compounds were retrieved from the PubChem database. The Lipinski's properties of about 16 compounds from Cissus quadrangularis were checked and those which satisfied the Lipinski's rule of five were subjected to docking experiments. Docking studies had been carried out through AutoDock 4.2.
Results: About 6 compounds showed drug-likeness by satisfying Lipinski's properties. The comparative molecular docking studies were done for 6 compounds which showed drug-likeness through AutoDock 4.2. The comparison reflected that flavonoid and stilbene derivatives bind in the active site region of COX-2 with good binding energy.
Conclusion: The in silico studies on compounds reported from Cissus quadrangularis showed that they possess potential medicinal values with anti-inflammatory properties which form insights to develop new leads for COX-2 inhibition.
Downloads
References
Anitha Jebamalai Raj, Akila Selvaraj, Velliyur Kanniappan Gopalakrishnan, Sudarsanam Dorairaj. Antimicrobial profile of Cissus quadrangularis. J of Herbal Medicine and Toxicology 2010;4(2):177-80.
Unnati Shah. Cissus Quadrangularis L:Phytochemicals, Traditional Uses and Pharmacological activities-A Review. Int J of Pharmacy and Pharm Sci 2011;(3Suppl) 4:41-4.
Julius Oben, Dieudonne Kuate, Gabriel Agbor, Claudia Momo, Xavio Talla. The use of a Cissus quadrangularis formulaion in the management of weight loss and metabolic syndrome. J Lipids in Health and Disease 2006;5:24.
Chopra RN, Nayar SL, Chopra IC. Glossary of Indian Medicinal Plants. National Institute of Science and Communication, CSIR:New Delhi;1986. p. 66-7.
Priyanka Vijay, Rekha Vijayvergia. Analgesic, anti-inflammatory and antipyretic activity of Cissus quadrangularis. J of Pharm Sci and Res 2010;2(1):64-71.
Deka DK, Lahon LC, Saikia J, Makin A. Effect of Cissus quadrangularis in accelerating healing process of experimentally fractured Radius-Ulna of dog:A preliminary study. Indian J of Pharmacology 1994;26:44-8.
Teware Kalpana. HPLC analysis of extract of in vivo medicinally important climber Cissus quadrangularis L. (Hadjod). Int Re J of Pharmacy 2013;4(2):140-2.
Adensaya SA, Rene N. Stilbene derivatives from Cissus quadrangularis. J of Natural Pro 1999;62:1694-5.
T Sathish Kumar, A Ananda, M Jegadeesan. Identification of chemical compounds in Cissus quadrangularis L. Variant-I of different sample using GC-MS analysis. J Archives of Applied Sci Res 2012;4(4):1782-7.
Lipsky PE, Abramson SB, Crofford L, DuBois RN, Simon L, Van de Putte LBA. The classification of cyclooxygenase inhibitors. J of Rheumatology 1998;25:2298-303.
Chajjed SS, Hiwani PB, Bastikar VA, Upasani CD, Udavant PB, Dhake AS, Mahajan NP. Structure Based Design and In-silico Molecular Docking Analysis of some Novel Benzimidazoles. Int J of Chem Tech Res 2010;2(2):1135-1040.
Kotaprolu Naga Sudha, Mohammed Shakira, Paturi Prasanthi, Nalla Sarika, C Narasimha Kumar, Padavala Ajay Babu. Virtual screening for novel COX-2 inhibitors using the ZINC database. J Bioinformation 2008;2(8):325-9.
Anil M Manikrao, Pravin N Khatale, Rahul D Jawarkar, JVV yas, DT Mahajan, Vijay H Masans, Taibi ben hadda. Presuming the Probable Anti-inflammatory Mechanism of Urosolic Acid:a plant derived pentacyclic triterpenoid, using molecular docking. J of Computational Methods in Molecular Design 2011;1(2):9-13.
Dhrubajyoti Gogoi, Rajib Lochan Bezbaruah, Manabjyoti Bordoloi, Rajeev Sarmah, Tarun Chandra Bora. Insights from the docking analysis of biologically active compounds from plant Litsea Genus as potential COX-2 inhibitors. J Bioinformation 2012;8(17):812-5.
M Amaravani, Nirmal K Prasad, Vadde Ramakrishna. COX-2 structural analysis and docking studies with gallic acid structural analogues. J Springerplus 2012;1:58.
Ravi G Kurumbail, Anna M Stevens, James K Gierse, Joseph J Mc Donald, Roderick A. Stegeman, Jina Y Pak, et al. Structural basis for selective inhibition of Cyclooxygenase-2 by anti-inflammatory agents. J Nature 1996;384:19-26.
Smith CJ, Morrow J, Roberts LJ, Marnett LJ. Differentiation of monocytoid THP-1 cells with phorbol ester induces expression of prostaglandin endoperoxide synthase-1(COX-1). J Biochemical and Biophysical Res Communications 1993;192:787-93.
L R Howe, K Subbaramaiah, AMC Brown, AJ Dannenberg. Cyclooxygenase-2: a target for the prevention and treatment of breast cancer. J Endocrine-Related Cancer 2001;8:97-114.
Ibrahim A, Mofleh, Rashed S. Nonsteroidal, anti-inflammatory drug-induced gastrointestinal injuries and related adverse reactions:Epidemology, pathogenesis and management. The Saudi J of Gastroenterology 2003;13:107-13.
Robert H Crabtree. A New Type of Hydrogen Bond. J Sci 1998;282(5396):2000.
Garcia-Lafuente A, Gillamon E, Villares A, Rostango MA, Martinez JA. Flavonoids as anti-inflammatory agents:implications in cancer and cardiovascular disease. Inflammation Res 2009;58(9):537-52.
Sherifat A Aboaba, Ibrahim A Oladosu, Isiaka A. Ogunwande. Topical anti-inflammatory activity and chemical composition of essential oil of Sabina virginiana L.Antoine (Cupressaceae). J Archives of Applied Sci Res 2010;2(1):1-6.