In Silico Molecular Docking Studies of Multi-Potential Compounds Isolated from Premna Serratifolia L.
Abstract
Premna serratifoliaL., locally called Munnai†belongs to the family ‘Verbenaceae'.The present study was carried out to identify the phytocomponents present in the ethanol extract of leaves by GC-MS analysis. Eight compounds were identified and its mechanism of action was identified through docking analysis.Most of the drugs currently used for the breast cancer treatment produce side effects and hence we focused on plant based compounds which exhibit minimum toxic effect. Molecular docking, DFT, Pharmacophore modeling and ADMET studies were performed for those plant compounds to analyze the anti-breast cancer activity. Docking experiments were carried out between biocompounds from leaves with the target protein [Breast cancer (3S7S)] using Accelry's Discovery Studio 4.0.The result consists of eight compounds from leaves identified through GC/MS of which pentadecanoic acid,13-methyl-methyl ester is considered as the lead compound due to its desirable interaction with the target protein. The Libdockscore and Binding energy are 62.708 and  -17.7087 respectively.
References
Ajitkar, B.K., Choudry. andBandyopadhyay, N.G., Comparative evaluation of hypoglyceamic activity of some Indian medicinal plants in Alloxan diabetic rats, Journal of ethanopharmacology, 2003, 84,105-108.
Dash, G.K., Patrol, C.P. and Maiti, A.K., A study on the anti-hypoglyceamic effect of roots of PremnacorymbosaRotl., Journal of Natural Remedies, 2005, 5(1),31-34.
Gopal, R.H. and Purushothaman, K.K., Effect of plant isolates on coagulation of blood: An invitro study, Bull Med. Ethanobot..Res, 1984, 5, 171-177.
JeyabaskarSuganya, MahendranRadha, Devi LeimarembiNaorem, MarimuthuNishandhini, In Silico Docking Studies of Selected Flavonoids - Natural Healing Agents against Breast Cancer, Asian Pac J Cancer Prev, 15 (19), 8155-8159.
P. Muthukumaran, S. Salomi and R. Umamaheshwari., In vitro Antioxidant Activity of Premnaserratifolia Linn, Asian J. Res. Pharm. Sci. 2013; Vol. 3: Issue 1, Pg 15-18.
Prajapati, N.D, Purohit, S.S., Sharma, A.K. and Kumar, T., hand book of medicinal plants: A complete source book. Agrobios, 2006, (India).
R. Vadivu, A. Jerad Suresh, K. Girinath, P. BoopathiKannan, R. Vimala, and N. M. Sathish Kumar, Evaluation of Hepatoprotective and In-vitro Cytotoxic Activity of Leaves of Premnaserratifolia Linn, J.Sci.Research.1(1),145-152(2009).
RajibMajumder, ShahinaAkter,ZannatulNaim, Md. Al-Amin and Md. BadrulAlam., Antioxidant and Anti-Diabetic Activities oftheMethanolic Extract of Premnaintegrifolia Bark, Advances in Biological Research 8 (1): 29-36, 2014.
Rathore, R.S., Prakash, A. and Singh, P.P., Premnaintegrifolia L. Apreliminary study of anti-inflammatory and anti-arthritic activity, Rheurnatism, 1977, 12,130-134.
Rekha, R. and SaleemBasha, N., Cordioprective effect of ethanol extracts of stem-bark and stem wood of Premnaserratifolia (Verbenaceae), Research Journal of Pharmacy and Technology, 2008, 1(4), 487-491.
Rekha, R., Susela, I., Meenakshisundaram, R. and SaleemBasha, N., Cardiostimulant activity of bark and wood of PremnaserratifoliaL.,Bangladesh Journal of Pharmacological society, 2008, 3, 107-113.
ThamizhSelvam. N, Vengatakrishnan. V, Damodar Kumar. S. Murugesan. S. Evaluation of tissue level antioxidant activity of Premnaserratifolia leaf in paracetamol intoxicated wistar albino rats, International Journal Of Pharmacy & Life Sciences,June 2010.
Sasikala R. P., Stela P. G. and Meena K. S, Molecular docking studies of B-RAF expression inhibitors identified from Strychnos potatorum (Thethankottai), Journal of Computational Methods in Molecular Design, 2015, 5 (4):102-108.