International Research Journal of Engineering and Technology (IRJET)
e-ISSN: 2395 -0056
Volume: 04 Issue: 3 | Mar -2017
p-ISSN: 2395-0072
www.irjet.net
Evaluation of Stability of the Medicinally Important Compounds in Coleus aromaticus plant by DFT method M.Suganya1, K.Nithya2, D.Bala Abarna3 & G.Swarnalatha 4 1Assistant
Professor of Chemistry Chemistry 3Assistant Professor of Physics 4Lecturer in Chemistry Department of Chemistry and Physics Nadar Saraswathi College of Arts and Science, Theni, Tamilnadu, India. ---------------------------------------------------------------------***--------------------------------------------------------------------2M.Sc.,
Abstract - Medicinal important compounds like were selected for their stability determination via binding energy calculation. The binding energy of these was 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 & 6-31G. The DFT calculations of binding energy proved that Rosmarinic acid was recognized to be more stable among other seven compounds. Binding energy byST03-G (-1280.016), 32-1G (-1289.780) and 63-1G (-1296.548) were observed by B3LYP method. HF method binding energies were found to be STO-3G (-1272.803), 321G (-1282.173) and 63-1G (-1288.805). These results showed that among the medicinal compounds present in the Coleus aromaticus plant, Rosmarinic acid 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.
helminthiasis, convulsions and epilepsy [9-10]. It has been reported that the essential oils extracted from these plants have potent activity against microorganisms [11]. In our present work, binding energies of eight constituents were computated using the B3LYP and HF methods by DFT approach.
2. Experimental Methods 2.1 Materials The medicinal important compounds present in the Coleus aromaticus plant were selected for our work from the literature as given the structures below in Fig.1-8.
Keywords: Coleus aromaticus plant, DFT, B3LYP and HF method.
1. INTRODUCTION: Coleus aromaticus is basically the family of Lamiaceae. The leaves of the plant are bitter, acrid and were being widely used traditionally for various purposes. The plant has been reported various biological properties [1]. Coleus aromaticus plants of medicinal uses are antiepileptic and antioxidant activities. The Coleus aromaticus leaves are also used for medicinal uses are antiepileptic and antioxidant activities. The Coleus aromaticus leaves are also used for treatment of cough, throat infection and nasal congestion [2-6]. Coleus aromaticus reported antimicrobial activity and oil against pathogenic and non-pathogenic fungi and bacteria [7]. It is also reported to possess remarkable diuretic property and food additive properties. Antioxidant activity is reported to be mainly due to rosmarinic acid, chlorogenic acid and caffeic acid. The essential oil of Coleus aromaticus has great anti-microbial activity on Gram negative as well as Gram positive bacteria, drug resistant microorganism,phytopathogenic microorganism and fungi [8]. It is also reported to possess therapeutic efficacy to treat malarial fever, chronic asthma, cancer, bronchitis,
Š 2017, IRJET
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Fig -1: Chavicol
Fig -2: Carvacrol
Fig -3: Eugenol
Fig -4: Coumaric acid
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