S. Suresh, Sethu Gunasekaran, Shanmugam Srinivasan
{"title":"一些非甾体抗炎药(醋氯芬酸、水杨酸和吡罗昔康)作为1PGE抑制剂的量子化学计算和分子对接研究","authors":"S. Suresh, Sethu Gunasekaran, Shanmugam Srinivasan","doi":"10.1155/2016/5281636","DOIUrl":null,"url":null,"abstract":"The molecular structure of the three compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) has been determined using Gaussian 03W program with B3LYP method using 6-311++G (d,p) basis set calculations. The molecular structures were fully optimized with atomic numbering scheme adopted in the study. To understand the mode of binding and molecular interaction, the docking studies of compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) have been carried out with prostaglandin H2 synthase-1 (1PGE) as target using induced fit docking. The molecular docking results show that the interactions and energy for Aceclofenac, Salicylic Acid, and Piroxicam show the best results when docked with prostaglandin H2 synthase-1 (1PGE). The hydrogen bonding interactions of compound I (Aceclofenac) are prominent with Arginine moiety, those of compound II (Salicylic Acid) are prominent with Tyrosine and Serine moieties, and compound III (Piroxicam) shows such interaction with Tyrosine and Arginine moieties. These interactions of prostaglandin H2 synthase-1 (1PGE) with substrates are responsible for governing COX-1 inhibitor potency which in turn is a direct measure of the potency of the drug.","PeriodicalId":14329,"journal":{"name":"International Journal of Spectroscopy","volume":"86 1","pages":"1-7"},"PeriodicalIF":0.0000,"publicationDate":"2016-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"Quantum Chemical Calculations and Molecular Docking Studies of Some NSAID Drugs (Aceclofenac, Salicylic Acid, and Piroxicam) as 1PGE Inhibitors\",\"authors\":\"S. Suresh, Sethu Gunasekaran, Shanmugam Srinivasan\",\"doi\":\"10.1155/2016/5281636\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The molecular structure of the three compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) has been determined using Gaussian 03W program with B3LYP method using 6-311++G (d,p) basis set calculations. The molecular structures were fully optimized with atomic numbering scheme adopted in the study. To understand the mode of binding and molecular interaction, the docking studies of compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) have been carried out with prostaglandin H2 synthase-1 (1PGE) as target using induced fit docking. The molecular docking results show that the interactions and energy for Aceclofenac, Salicylic Acid, and Piroxicam show the best results when docked with prostaglandin H2 synthase-1 (1PGE). The hydrogen bonding interactions of compound I (Aceclofenac) are prominent with Arginine moiety, those of compound II (Salicylic Acid) are prominent with Tyrosine and Serine moieties, and compound III (Piroxicam) shows such interaction with Tyrosine and Arginine moieties. These interactions of prostaglandin H2 synthase-1 (1PGE) with substrates are responsible for governing COX-1 inhibitor potency which in turn is a direct measure of the potency of the drug.\",\"PeriodicalId\":14329,\"journal\":{\"name\":\"International Journal of Spectroscopy\",\"volume\":\"86 1\",\"pages\":\"1-7\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-09-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Spectroscopy\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1155/2016/5281636\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Spectroscopy","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1155/2016/5281636","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Quantum Chemical Calculations and Molecular Docking Studies of Some NSAID Drugs (Aceclofenac, Salicylic Acid, and Piroxicam) as 1PGE Inhibitors
The molecular structure of the three compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) has been determined using Gaussian 03W program with B3LYP method using 6-311++G (d,p) basis set calculations. The molecular structures were fully optimized with atomic numbering scheme adopted in the study. To understand the mode of binding and molecular interaction, the docking studies of compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) have been carried out with prostaglandin H2 synthase-1 (1PGE) as target using induced fit docking. The molecular docking results show that the interactions and energy for Aceclofenac, Salicylic Acid, and Piroxicam show the best results when docked with prostaglandin H2 synthase-1 (1PGE). The hydrogen bonding interactions of compound I (Aceclofenac) are prominent with Arginine moiety, those of compound II (Salicylic Acid) are prominent with Tyrosine and Serine moieties, and compound III (Piroxicam) shows such interaction with Tyrosine and Arginine moieties. These interactions of prostaglandin H2 synthase-1 (1PGE) with substrates are responsible for governing COX-1 inhibitor potency which in turn is a direct measure of the potency of the drug.