Smitha S Bhat, Sushma Pradeep, Greeshma Jadhav, Devananda Devegowda, Sarana Rose Sommano, Chandan Shivamallu, Shiva Prasad Kollur, Shashanka K Prasad
{"title":"含硒和乙硒主链肽的计算机检测以评估其杀肿瘤潜能","authors":"Smitha S Bhat, Sushma Pradeep, Greeshma Jadhav, Devananda Devegowda, Sarana Rose Sommano, Chandan Shivamallu, Shiva Prasad Kollur, Shashanka K Prasad","doi":"10.55691/2278-344x.1029","DOIUrl":null,"url":null,"abstract":"Introduction: Cancer has been one of the highest causes of morbidity and mortality in the world for decades. Owing to improved therapeutics along with detection, breast cancer mortality has been slowly reducing. The incidence of breast cancer, on the other hand, has increased gradually. More than 100 types of cancer have been identified with a wide range of treatment protocols comprising of chemotherapy, radiation therapy, hormone therapy, etc. In an attempt to curb the serious deleterious effects caused by the chemotherapeutic drugs, numerous peptide molecules are currently popular as alternatives to the standard chemotherapeutic drugs. Methods: In this study, we have carried out in silico investigations to ascertain the anti-proliferative potential of novel peptides based on selenium and ebselen, i.e. Eb-Trp-Asp, 13, Eb-Trp-Glu, 14, and Eb-Trp-Lys, 15. Analysis of protein-ligand interactions, resulting in protein-ligand complex formation, has been carried out using the AutoDockVina in PyRx aided molecular docking technique, which may be an essential indication of druggability of the test peptides. Results: The molecular docking results revealed that the screened ligands had extraordinarily strong binding interactions and affinity for the target. Conclusion: Findings suggested that novel peptide molecule Eb-Trp-Glu, 14 may be a potent anticancer agent.","PeriodicalId":54094,"journal":{"name":"International Journal of Health and Allied Sciences","volume":"217 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2023-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"In silico examination of peptides containing selenium and ebselen Backbone To Assess Their Tumoricidal Potential\",\"authors\":\"Smitha S Bhat, Sushma Pradeep, Greeshma Jadhav, Devananda Devegowda, Sarana Rose Sommano, Chandan Shivamallu, Shiva Prasad Kollur, Shashanka K Prasad\",\"doi\":\"10.55691/2278-344x.1029\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Introduction: Cancer has been one of the highest causes of morbidity and mortality in the world for decades. Owing to improved therapeutics along with detection, breast cancer mortality has been slowly reducing. The incidence of breast cancer, on the other hand, has increased gradually. More than 100 types of cancer have been identified with a wide range of treatment protocols comprising of chemotherapy, radiation therapy, hormone therapy, etc. In an attempt to curb the serious deleterious effects caused by the chemotherapeutic drugs, numerous peptide molecules are currently popular as alternatives to the standard chemotherapeutic drugs. Methods: In this study, we have carried out in silico investigations to ascertain the anti-proliferative potential of novel peptides based on selenium and ebselen, i.e. Eb-Trp-Asp, 13, Eb-Trp-Glu, 14, and Eb-Trp-Lys, 15. Analysis of protein-ligand interactions, resulting in protein-ligand complex formation, has been carried out using the AutoDockVina in PyRx aided molecular docking technique, which may be an essential indication of druggability of the test peptides. Results: The molecular docking results revealed that the screened ligands had extraordinarily strong binding interactions and affinity for the target. Conclusion: Findings suggested that novel peptide molecule Eb-Trp-Glu, 14 may be a potent anticancer agent.\",\"PeriodicalId\":54094,\"journal\":{\"name\":\"International Journal of Health and Allied Sciences\",\"volume\":\"217 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-03-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Health and Allied Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.55691/2278-344x.1029\",\"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 Health and Allied Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.55691/2278-344x.1029","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 2
摘要
导读:几十年来,癌症一直是世界上发病率和死亡率最高的原因之一。由于治疗方法的改进和检测,乳腺癌死亡率一直在缓慢下降。另一方面,乳腺癌的发病率逐渐增加。超过100种类型的癌症已经确定了广泛的治疗方案,包括化疗,放射治疗,激素治疗等。为了抑制化疗药物的严重毒副作用,目前流行大量肽分子作为标准化疗药物的替代品。方法:在这项研究中,我们进行了硅实验,以确定基于硒和硒的新型肽的抗增殖潜力,即Eb-Trp-Asp, 13, Eb-Trp-Glu, 14和Eb-Trp-Lys, 15。利用AutoDockVina in PyRx辅助分子对接技术,分析了蛋白质-配体相互作用导致蛋白质-配体复合物形成的过程,这可能是测试肽的可药物性的重要指标。结果:分子对接结果显示,筛选的配体对靶标具有极强的结合相互作用和亲和力。结论:新型肽分子Eb-Trp-Glu, 14可能是一种有效的抗癌药物。
In silico examination of peptides containing selenium and ebselen Backbone To Assess Their Tumoricidal Potential
Introduction: Cancer has been one of the highest causes of morbidity and mortality in the world for decades. Owing to improved therapeutics along with detection, breast cancer mortality has been slowly reducing. The incidence of breast cancer, on the other hand, has increased gradually. More than 100 types of cancer have been identified with a wide range of treatment protocols comprising of chemotherapy, radiation therapy, hormone therapy, etc. In an attempt to curb the serious deleterious effects caused by the chemotherapeutic drugs, numerous peptide molecules are currently popular as alternatives to the standard chemotherapeutic drugs. Methods: In this study, we have carried out in silico investigations to ascertain the anti-proliferative potential of novel peptides based on selenium and ebselen, i.e. Eb-Trp-Asp, 13, Eb-Trp-Glu, 14, and Eb-Trp-Lys, 15. Analysis of protein-ligand interactions, resulting in protein-ligand complex formation, has been carried out using the AutoDockVina in PyRx aided molecular docking technique, which may be an essential indication of druggability of the test peptides. Results: The molecular docking results revealed that the screened ligands had extraordinarily strong binding interactions and affinity for the target. Conclusion: Findings suggested that novel peptide molecule Eb-Trp-Glu, 14 may be a potent anticancer agent.