D. Mishra, Ashutosh Singh, S. Mishra, Priti Singh, Abhishek Singh
{"title":"基于PM3方法的拓扑描述子对噻二唑和喹诺啉衍生物抗癫痫活性的QSAR研究","authors":"D. Mishra, Ashutosh Singh, S. Mishra, Priti Singh, Abhishek Singh","doi":"10.14233/ajomc.2022.ajomc-p370","DOIUrl":null,"url":null,"abstract":"QSAR study of the derivatives of thiadiazole and quinoxaline has been performed for the antiepileptic activity using the topological descriptors viz., molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 2), shape index (basic kappa, order 3), valence connectivity index (order 0, standard), valence connectivity index (order 1, standard) and valence connectivity index (order 2, standard). In the best QSAR model, the descriptors are molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 3) and valence connectivity index (order 0, standard). In this QSAR model, the regression coefficient is 0.872435 and cross-validation coefficient is 0.832189, which indicate that this QSAR model can be used to predict the antiepileptic activity of any compound belonging to this series. QSAR model developed using single descriptor shape index (basic kappa, order 1) or shape index (basic kappa, order 3) or valence connectivity index (order 2, standard) also has good predictive power.","PeriodicalId":8544,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"PM3 Method based QSAR Study of the Derivatives of Thiadiazole and Quinoxaline\\nfor Antiepileptic Activity using Topological Descriptors\",\"authors\":\"D. Mishra, Ashutosh Singh, S. Mishra, Priti Singh, Abhishek Singh\",\"doi\":\"10.14233/ajomc.2022.ajomc-p370\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"QSAR study of the derivatives of thiadiazole and quinoxaline has been performed for the antiepileptic activity using the topological descriptors viz., molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 2), shape index (basic kappa, order 3), valence connectivity index (order 0, standard), valence connectivity index (order 1, standard) and valence connectivity index (order 2, standard). In the best QSAR model, the descriptors are molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 3) and valence connectivity index (order 0, standard). In this QSAR model, the regression coefficient is 0.872435 and cross-validation coefficient is 0.832189, which indicate that this QSAR model can be used to predict the antiepileptic activity of any compound belonging to this series. QSAR model developed using single descriptor shape index (basic kappa, order 1) or shape index (basic kappa, order 3) or valence connectivity index (order 2, standard) also has good predictive power.\",\"PeriodicalId\":8544,\"journal\":{\"name\":\"Asian Journal of Organic & Medicinal Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Asian Journal of Organic & Medicinal Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.14233/ajomc.2022.ajomc-p370\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Asian Journal of Organic & Medicinal Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.14233/ajomc.2022.ajomc-p370","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
PM3 Method based QSAR Study of the Derivatives of Thiadiazole and Quinoxaline
for Antiepileptic Activity using Topological Descriptors
QSAR study of the derivatives of thiadiazole and quinoxaline has been performed for the antiepileptic activity using the topological descriptors viz., molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 2), shape index (basic kappa, order 3), valence connectivity index (order 0, standard), valence connectivity index (order 1, standard) and valence connectivity index (order 2, standard). In the best QSAR model, the descriptors are molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 3) and valence connectivity index (order 0, standard). In this QSAR model, the regression coefficient is 0.872435 and cross-validation coefficient is 0.832189, which indicate that this QSAR model can be used to predict the antiepileptic activity of any compound belonging to this series. QSAR model developed using single descriptor shape index (basic kappa, order 1) or shape index (basic kappa, order 3) or valence connectivity index (order 2, standard) also has good predictive power.