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In Silico Drug Activity Prediction of Chemical Components of Acalypha Indica Dr

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In Silico Drug Activity Prediction of Chemical Components of Acalypha Indica Dr International Journal of Scientific Engineering and Applied Science (IJSEAS) – Volume-2, Issue-6,June 2016 ISSN: 2395-3470 www.ijseas.com In Silico drug activity prediction of chemical components of Acalypha Indica Dr. (Mrs.)S.Shanthi M.Sc.,M.Phil.,Ph.D. Associate professor Department of chemistry,SFR college,Sivakasi. S.Sri Nisha Tharani M.Phil Chemistry ,Department of Chemistry,SFR College,Sivakasi,Tamilnadu,India. ABSTRACT Acalypha indica is a common annual Acalypha indica distributed in the herb, found mostly in the backyards of southern part of India, particularly in houses and waste places throughout the Tamilnadu has potential medicinal plains of India. Plants are used as emetic, properties and used as diuretic, anthelmintic expectorant, laxative, diuretic , bronchitis, and for respiratory problems such as pneumonia, asthma and pulmonary [1] bronchitis, asthma and pneumonia. tuberculosisP .P Leaves are laxative and Acalypha indica plant contains alkaloids, antiparasiticide; ground with common salt or tannins, steroids, saponins, terpenoids, quicklime or lime juice applied externally in flavanoids, cardiac glycosides and phenolic scabies. Leaf paste with lime juice is compounds. Some chemical components prescribed for ringworm; leaf juice is emetic were selected to theoretically evaluate their for children. A decoction of the leaves is drug likeness score using some drug given in earache. Powder of the dry leaves is designing softwares.. Their molecular given to children to expell worms; also properties were calculated using the given in the form of decoction with little software Molinspiration., Prediction of garlic. In homoepathy, the plant is used in biological activities and pharmacological severe cough associated with bleeding from activities were done using PASS online. lungs, haemoptysis and incipient phthisis. Calculation of binding energy was done The plant contains kaempferol, a using Gaussian. cyanogenetic glucoside, a base, Keywords: Acalypha indica, Gaussian, triacetonamine and an alkaloid, acalyphine. Molinspiration and PASS online. It also contains the amide, acalyphamide and some other amides, 2-methylanthraquinone, INTRODUCTION 443 International Journal of Scientific Engineering and Applied Science (IJSEAS) – Volume-2, Issue-6,June 2016 ISSN: 2395-3470 www.ijseas.com tri-O-methyl ellagic acid and γ-sitosterol, ß- on computer modeling 0T techniques.0T This type sitosterol glucoside, stigmasterol, n- of modeling is often referred to as 0T computer0T - octacosanol, quinine, tannin, resin and aided drugdesign. Drug design that relies on [2,3] essential oil P .P The plant is traditionally the knowledge of the three-dimensional used as an expectorant against asthma and structure of the biomolecular target is known pneumonia, and also as an emetic, as 0T structure0T -based drug design. 0T In0T addition [4] emmenagogue and anthelminthic P .P to small molecules, 0T biopharmaceuticals0T 0T and0T Acalypha indica contains acalyphine which especially 0T therapeutic0T antibodies 0T are0T an [5] is used in the treatment of sore gums P .P The increasingly important class of drugs and plant is reported to have a post-coital computational methods for improving the [6] antifertility effect , anti-venom properties P ,P affinity, selectivity, and stability of this [7] wound healing effects P ,P antioxidant protein-based therapeutics have also been [8] [9] activities P ,P anti-inflammatory effects P ,P developed. The phrase "drug design" is to [10] [11] acaricidal effects P ,P diuretic effects P P and some extent a 0T misnomer.0T A more accurate [12] anti bacterial activities P .P term is 0T ligand0T 0T design0T (i.e., design of a molecule that will bind tightly to its Drug design, sometimes referred to [13] target). 0T 0TP .P as 0T rational0T drug design 0T or0T simply 0T rational0T design, is the 0T inventive0T 0T process0T of finding Identification of a lead compound plays new 0T 0Tmedications 0T based0T on the knowledge of a major role in drug designing. Some of the a 0T biological0T target. 0T The0T drug is most chemical components of Acalypha Indica commonly an 0T organic0T 0T small0T molecule 0T that0T were selected to evaluate their drug likness activates or inhibits the function of character,using softwares Gaussian, a 0T biomolecule0T 0T such0T as a 0T protein,0T which in Molinspiration and PASS turn results in a 0T therapeutic0T 0T benefit0T to EXPERIMENTAL METHOD the 0T patient.0T In the most basic sense, drug design involves the design of molecules that SOFTWARE’S USE are complementary in 0T shape0T 0T and0T 0T charge0T 0T to0T the biomolecular target with which they Using the softwares (Gaussian, interact and therefore will bind to it. Drug Molinspiration and PASS online) the design frequently but not necessarily relies calculation of physical properties and 444 International Journal of Scientific Engineering and Applied Science (IJSEAS) – Volume-2, Issue-6,June 2016 ISSN: 2395-3470 www.ijseas.com prediction of biological activity has been RESULT AND DISCUSSION done for some of the chemical components of Acalypha Indica listed below. SOFTWARE STUDIES Gaussian was used to calculate the 1. Compound 1 - 2,5-Di-tert binding energy. butylphenol 2. Compound 2 - 2-Methyl-3-(3- In general, binding energy represents methyl-but-2-enyl)-2-(4-methyl-pent- the 0T 0T33Tmechanical work 0T33T that0T must be done 3-enyl)-oxetane against the forces which hold an object 3. Compound 3 - Trimethyl[4- together, disassembling the object into (1,1,3,3,- component parts separated by sufficient tetramethylbutyl)phenoxy]silane distance that further separation requires 4. Compound 4 - Triacetoneamine negligible additional work. At the 0T atomic0T33T 5. Compound 5 - Kaempferol level 0T33T the0T 0T atomic0T binding energy 0T of0T the atom 6. Compound 6 - Acalyphin derives from 0T electromagnetic0T33T interaction 0T33T and0T 7. Compound 7 - Aurantiamide is the 0T energy0T33T 0T33T required0T to disassemble an 8. Compound 8 - Flindersin atom into free electrons and a 9. Compound 9 - Octacosanol nucleus. 0T Electron0T33T binding energy 0T33T i0T s a 10. Compound 10 - Quebrachitol measure of the energy required to free 11. Compound 11 - β-Sitosterol electrons from their atomic orbits. This is 10T 12. Compound 12 - Nicotiflorin more commonly known as 0T ionization0T33T 13. Compound 13 - Clitorin energy.33T At the molecular level, 0T bond0T33T 14. Compound 14 - Succinimide energy 0T33T and0T 0T bond0T33T -dissociation energy 0T33T are0T 15. Compound 15 - 4-Ethyl-5-octyl-2, measures of the binding energy between the 2-bis (trifluoromethyl)-1, 3- atoms in a 0T chemical0T [14, 15] dioxolaneP .P [16] bond P .P 445 International Journal of Scientific Engineering and Applied Science (IJSEAS) – Volume-2, Issue-6,June 2016 ISSN: 2395-3470 www.ijseas.com S.NO Components STO-3G 3-21G 6-31G Gaussian Binding energy of the 15 compounds was calculated using Gaussian software. Hartree-Fock and DFT energies were calculaed using the basic sets STo-3G, 3-21G, 6-31G. The calculated energies are given in the Table-1 and Table-2. Table-1: The binding energy calculated using Gaussian 5.0.9 by Hartee fock method 446 International Journal of Scientific Engineering and Applied Science (IJSEAS) – Volume-2, Issue-6,June 2016 ISSN: 2395-3470 www.ijseas.com 1 2,5-Di-tert butylphenol -597.8666 -602.2505 -605.3799 2 2-Methyl-3-(3-methyl-but-2- -645.3738 -650.5287 -653.9455 enyl)-2-(4-methyl-pent-3-enyl)- oxetane 3 -1005.7359 -1013.6752 -1018.9577 Trimethyl[40B -(1,1,3,3,- tetramethylbutyl)phenoxy]silane 4 Triacetoneamine -468.8778 -472.8209 -475.3268 5 Kaempferol -1009.4746 -1016.9197 -1022.1855 6 Acalyphin -1224.7244 -1234.2845 -1240.6281 7 Aurantiamide -1462.2571 -1472.7643 -1480.4527 8 Flindersin -655.4508 -660.1618 -663.5961 9 -962.2058 -968.3470 -973.3229 Octacosanol1B 10 Quebrachitol -669.7477 -675.2082 -678.7033 11 β-Sitosterol -942.8205 -950.1457 -955.2184 12 Nicotiflorin10T -2085.1480 -2101.1778 -2112.0208 13 Clitorin10T -2642.4677 -2662.5828 -2676.2840 14 Succinimide -353.7822 -356.3855 -358.2312 15 4-Ethyl-5-octyl-2,2- -1294.8175 -1307.6186 -1314.2902 bis(trifluoromethyl)-1,3- dioxolane Table-2 Binding energy calculated using Gaussian 5.0.9 by DFT method 447 International Journal of Scientific Engineering and Applied Science (IJSEAS) – Volume-2, Issue-6,June 2016 ISSN: 2395-3470 www.ijseas.com 448 International Journal of Scientific Engineering and Applied Science (IJSEAS) – Volume-2, Issue-6,June 2016 ISSN: 2395-3470 www.ijseas.com Compounds STO-3G 3-21 G 6-31 G S.No 2,5-Di-tert butylphenol -606.2868 -609.4820 1 -602.9108 2 2-Methyl-3-(3-methyl-but-2- -650.4494 -65.5946 -659.0896 enyl)-2-(4-methyl-pent-3-enyl)- oxetane 3 -1011.8269 -1019.9048 -1025.2843 Trimethyl[42B -(1,1,3,3,- tetramethylbutyl)phenoxy]silane 4 Triacetoneamine -472.2890 -476.3420 -478.8966 5 Kaempferol -1015.1921 -1022.9400 -1028.3117 6 Acalyphin -1231.8052 -1241.6906 -1248.1752 7 Aurantiamide -1471.4516 -1482.2821 -1490.1015 8 Flindersin -659.4792 -664.3406 -667.8365 9 -968.7508 -975.2533 -980.3188 Octacosanol3B 10 Quebrachitol -673.4554 -679.0381 -682.6062 11 β-Sitosterol -949.5986 -957.0718 -962.2094 12 Nicotiflorin10T -2096.6675 -2113.2244 -2124.8671 13 Clitorin10T -2657.3995 -2678.2365 -2692.2383 14 Succinimide -355.7964 -358.5142 -360.3960 15 4-Ethyl-5-octyl-2,2- -1302.2825 -1315.5779 -1322.3995 bis(trifluoromethyl)-1,3- dioxolane 449 International Journal of Scientific Engineering and Applied Science (IJSEAS) – Volume-2, Issue-6,June 2016 ISSN: 2395-3470 www.ijseas.com If the value
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