{"title":"桔梗酸对宫颈癌靶蛋白抗癌潜力的分子洞察:从地衣中提取新型抗癌化合物的硅学验证。","authors":"Balasubramanian Murugesan, Anandhi Subramanian, Subha Bakthavachalam, Kavitha Rajendran, Sowndarya Raju, Subha Gabriel","doi":"10.1080/07391102.2023.2252076","DOIUrl":null,"url":null,"abstract":"<p><p>Usnic acid is a marker compound produced from numerous lichens (symbiotic association of mycobiont and phycobiont) possessing higher bioavailability, potent and selective against cancer cells. Usnic acid is an underutilized and well-documented anti-cancer compound from lichens and its activity is not yet documented against cervical cancer. The main aim of the present research is to screen the anti-cancer potential of usnic acid against cervical cancer target proteins. The drug-likeness validation of usnic acid shows nil violations against all drug-likeness rules when compared with all three screened anti-cancer standard drugs and shows some violation in drug likeness prediction. Further, ADMET screening reveals usnic acids shows effective pharmacokinetic profiles with good bioactivity scores, essential for drug delivery and metabolism. DFT analysis of usnic acid reveals less energy gap (-0.1184), hardness (0.0592 eV), and high softness (16.8918 eV) scores against three anti-cancer drug DFT scores. Molecular docking study shows usnic acid possesses excellent binding affinity with all the nine screened cervical cancer target proteins with docking scores ranging from -6.9 to -9.1 kcal/mol. Three anti-cancer drugs showed docking scores with a range of -5.2 to -8.4 kcal/mol. Further, four top-scored complexes were taken for molecular dynamic simulation study reveal that usnic acid complexes (1KTZ-usnic acid and 2BIM-usnic acid) possess good simulation trajectories with cervical cancer target proteins than the selected anti-cancer drugs.Communicated by Ramaswamy H. Sarma.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"9475-9493"},"PeriodicalIF":2.7000,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular insights of anticancer potential of usnic acid towards cervical cancer target proteins: An <i>in silico</i> validation for novel anti-cancer compound from lichens.\",\"authors\":\"Balasubramanian Murugesan, Anandhi Subramanian, Subha Bakthavachalam, Kavitha Rajendran, Sowndarya Raju, Subha Gabriel\",\"doi\":\"10.1080/07391102.2023.2252076\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Usnic acid is a marker compound produced from numerous lichens (symbiotic association of mycobiont and phycobiont) possessing higher bioavailability, potent and selective against cancer cells. Usnic acid is an underutilized and well-documented anti-cancer compound from lichens and its activity is not yet documented against cervical cancer. The main aim of the present research is to screen the anti-cancer potential of usnic acid against cervical cancer target proteins. The drug-likeness validation of usnic acid shows nil violations against all drug-likeness rules when compared with all three screened anti-cancer standard drugs and shows some violation in drug likeness prediction. Further, ADMET screening reveals usnic acids shows effective pharmacokinetic profiles with good bioactivity scores, essential for drug delivery and metabolism. DFT analysis of usnic acid reveals less energy gap (-0.1184), hardness (0.0592 eV), and high softness (16.8918 eV) scores against three anti-cancer drug DFT scores. Molecular docking study shows usnic acid possesses excellent binding affinity with all the nine screened cervical cancer target proteins with docking scores ranging from -6.9 to -9.1 kcal/mol. Three anti-cancer drugs showed docking scores with a range of -5.2 to -8.4 kcal/mol. Further, four top-scored complexes were taken for molecular dynamic simulation study reveal that usnic acid complexes (1KTZ-usnic acid and 2BIM-usnic acid) possess good simulation trajectories with cervical cancer target proteins than the selected anti-cancer drugs.Communicated by Ramaswamy H. Sarma.</p>\",\"PeriodicalId\":15272,\"journal\":{\"name\":\"Journal of Biomolecular Structure & Dynamics\",\"volume\":\" \",\"pages\":\"9475-9493\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Biomolecular Structure & Dynamics\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://doi.org/10.1080/07391102.2023.2252076\",\"RegionNum\":3,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2023/9/11 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"BIOCHEMISTRY & MOLECULAR BIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Biomolecular Structure & Dynamics","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1080/07391102.2023.2252076","RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2023/9/11 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
Molecular insights of anticancer potential of usnic acid towards cervical cancer target proteins: An in silico validation for novel anti-cancer compound from lichens.
Usnic acid is a marker compound produced from numerous lichens (symbiotic association of mycobiont and phycobiont) possessing higher bioavailability, potent and selective against cancer cells. Usnic acid is an underutilized and well-documented anti-cancer compound from lichens and its activity is not yet documented against cervical cancer. The main aim of the present research is to screen the anti-cancer potential of usnic acid against cervical cancer target proteins. The drug-likeness validation of usnic acid shows nil violations against all drug-likeness rules when compared with all three screened anti-cancer standard drugs and shows some violation in drug likeness prediction. Further, ADMET screening reveals usnic acids shows effective pharmacokinetic profiles with good bioactivity scores, essential for drug delivery and metabolism. DFT analysis of usnic acid reveals less energy gap (-0.1184), hardness (0.0592 eV), and high softness (16.8918 eV) scores against three anti-cancer drug DFT scores. Molecular docking study shows usnic acid possesses excellent binding affinity with all the nine screened cervical cancer target proteins with docking scores ranging from -6.9 to -9.1 kcal/mol. Three anti-cancer drugs showed docking scores with a range of -5.2 to -8.4 kcal/mol. Further, four top-scored complexes were taken for molecular dynamic simulation study reveal that usnic acid complexes (1KTZ-usnic acid and 2BIM-usnic acid) possess good simulation trajectories with cervical cancer target proteins than the selected anti-cancer drugs.Communicated by Ramaswamy H. Sarma.
期刊介绍:
The Journal of Biomolecular Structure and Dynamics welcomes manuscripts on biological structure, dynamics, interactions and expression. The Journal is one of the leading publications in high end computational science, atomic structural biology, bioinformatics, virtual drug design, genomics and biological networks.