{"title":"通过 PNA-Calcitonin 抑制冠状病毒 RNA 糖蛋白的全新药物设计","authors":"Soykan Agar, B. Akkurt, Levent Alparslan","doi":"10.18596/jotcsa.1406290","DOIUrl":null,"url":null,"abstract":"De novo drug design has been studied utilizing the organic chemical structures of Salmon Calcitonin 9 - 19 and Peptide Nucleic Acid (PNA) to suppress Coronavirus Ribonucleic Acid (RNA)-Glycoprotein complex. PNA has a polyamide backbone and Thymine pendant groups to selectively bind and inhibit Adenine domains of the RNA-Glycoprotein complex. While doing so, molecular docking and molecular dynamics studies revealed that there is great inhibition docking energy (-12.1 kcal/mol) with significantly good inhibition constant (124.1 µM) values confirming the efficient nucleotide-specific silencing of Coronavirus RNA-Glycoprotein complex.","PeriodicalId":17299,"journal":{"name":"Journal of the Turkish Chemical Society Section A: Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"De novo Drug Design to Suppress Coronavirus RNA-Glycoprotein via PNA-Calcitonin\",\"authors\":\"Soykan Agar, B. Akkurt, Levent Alparslan\",\"doi\":\"10.18596/jotcsa.1406290\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"De novo drug design has been studied utilizing the organic chemical structures of Salmon Calcitonin 9 - 19 and Peptide Nucleic Acid (PNA) to suppress Coronavirus Ribonucleic Acid (RNA)-Glycoprotein complex. PNA has a polyamide backbone and Thymine pendant groups to selectively bind and inhibit Adenine domains of the RNA-Glycoprotein complex. While doing so, molecular docking and molecular dynamics studies revealed that there is great inhibition docking energy (-12.1 kcal/mol) with significantly good inhibition constant (124.1 µM) values confirming the efficient nucleotide-specific silencing of Coronavirus RNA-Glycoprotein complex.\",\"PeriodicalId\":17299,\"journal\":{\"name\":\"Journal of the Turkish Chemical Society Section A: Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-01-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Turkish Chemical Society Section A: Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.18596/jotcsa.1406290\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Turkish Chemical Society Section A: Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.18596/jotcsa.1406290","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
De novo Drug Design to Suppress Coronavirus RNA-Glycoprotein via PNA-Calcitonin
De novo drug design has been studied utilizing the organic chemical structures of Salmon Calcitonin 9 - 19 and Peptide Nucleic Acid (PNA) to suppress Coronavirus Ribonucleic Acid (RNA)-Glycoprotein complex. PNA has a polyamide backbone and Thymine pendant groups to selectively bind and inhibit Adenine domains of the RNA-Glycoprotein complex. While doing so, molecular docking and molecular dynamics studies revealed that there is great inhibition docking energy (-12.1 kcal/mol) with significantly good inhibition constant (124.1 µM) values confirming the efficient nucleotide-specific silencing of Coronavirus RNA-Glycoprotein complex.