International Research Journal of Engineering and Technology (IRJET)
e-ISSN: 2395 -0056
Volume: 04 Issue: 03 | Mar -2017
p-ISSN: 2395-0072
www.irjet.net
DFT calculations and insilico drug activity predictions for the Bioactive constituent present in Delonix regia Plant M.Suganya1, G.Swarnalatha 2, D.Bala Abarna3 & S.Devi Meenakshi4 1Assistant
Professor of Chemistry in Chemistry 3Assistant Professor of Physics HOD and 4Assistant Professor of Chemistry Department of Chemistry and Physics Nadar Saraswathi College of Arts and Science, Theni. 2Lecturer
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Abstract - Medicinal important compounds like Quercetin, Epilupeol, Quercetintrihexose, Isorhamnetolrhamnosyl-hexoside and Stigmasterol were selected for their stability determination via binding energy calculation. The binding energy of these were determined by the Gaussian software 5.0. DFT were accomplished B3LYP and HF methods using three basis set be found of STO-3G, 3-21G, 631G. The DFT calculations of binding energy proved that Quercetin trihexose was recognized to be more stable among other four compounds. Binding energy by STO-3G (-2220.678), 32-1G (-2237.858) and 63-1G (-2249.565) were observed by B3LYP method. HF method binding energies were found to be STO-3G (-2208.715), 32-1G (-2225.029) and 63-1G (2236.484). These results showed that among the medicinal compounds present in the Delonix regia plant, Quercetin trihexose was found to have very good binding energy. Because of its good binding energy and stability it may find as potential medicine for the treatment of disease.
The medicinal important compounds present in the Delonix regia plant were selected for our work from the literature [1-6] as given below the structures Quercetin, Epilupeol, Quercetintrihexose, Isorhamnetolrhamnosylhexoside and Stigmasterol in Figure.1-5.
Fig -1: Quercetin
Key Words: Delonix regia plant, DFT, B3LYP and HF. Fig -2: Epilupeol
1.INTRODUCTION Delonixregia plant with orange-red flowers belongs to the family of Ceasalpiniaceae, also known as Gulmohar royal Poinciana regia or Flamboyant [1]. The extract of Delonixregia is known to have medicinal properties.This plant isused in several countries to prepare extracts with antimicrobial and antifungal activities [2-5]. The Delonixregia plant is used in medicine as antiviral, antiinflammatory and cytotoxic activity [1]. This plant is used in several countries to prepare extracts withantimicrobial and antifungal activities and used as antibiotics [6]. Binding energies of eight medicinal compounds has been computed using the B3LYP and HF methods by DFT approach to predict the most stable drug.
Fig -4: Isorhamnetinrhamnosyl-
2. Experimental Methods 2.1 Materials
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Fig -3: Quercetin tihexose
hexoside
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