Pub Date : 2022-01-01DOI: 10.1504/ijcbdd.2022.10051588
U. A. More, Shruti Damania, Parth N. Desai, Vishalsinh Chauhan, Drashti Dhaduk, Kashish Desai, M. Noolvi
{"title":"Exploring the molecular structural requirements of Withania somnifera (Ashwagandha) as human acetylcholinesterase inhibitors using molecular modelling studies","authors":"U. A. More, Shruti Damania, Parth N. Desai, Vishalsinh Chauhan, Drashti Dhaduk, Kashish Desai, M. Noolvi","doi":"10.1504/ijcbdd.2022.10051588","DOIUrl":"https://doi.org/10.1504/ijcbdd.2022.10051588","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"11 1","pages":"172-194"},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90696265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-01-01DOI: 10.1504/ijcbdd.2022.10051972
M. K. Ahenkan, E. Adabor, K. Darkwah
{"title":"Determination of relationships among cancer-related genes using Bayesian networks","authors":"M. K. Ahenkan, E. Adabor, K. Darkwah","doi":"10.1504/ijcbdd.2022.10051972","DOIUrl":"https://doi.org/10.1504/ijcbdd.2022.10051972","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"25 1","pages":"139-154"},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83179568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-01-01DOI: 10.1504/ijcbdd.2022.10050957
Ruoxian Huang, Ruoyan Huang, Yongsheng Bai
{"title":"Computational identification of personal genetic variants in an identical twin sisters' family","authors":"Ruoxian Huang, Ruoyan Huang, Yongsheng Bai","doi":"10.1504/ijcbdd.2022.10050957","DOIUrl":"https://doi.org/10.1504/ijcbdd.2022.10050957","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"45 1","pages":"123-138"},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73754450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-01-01DOI: 10.1504/ijcbdd.2022.10049590
Elhadi E. Elamir
{"title":"An optimal procedure using six mathematical models to control Tribolium castaneum exposed to some essential plant oils","authors":"Elhadi E. Elamir","doi":"10.1504/ijcbdd.2022.10049590","DOIUrl":"https://doi.org/10.1504/ijcbdd.2022.10049590","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"66 13","pages":"43-59"},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91448755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-01-01DOI: 10.1504/ijcbdd.2022.10052906
David Mary Rajathei, P. Subbiah, Selvaraj Samuel
{"title":"Identification of significant descriptors for enzyme inhibition using the LASSO method and a genetic algorithm search","authors":"David Mary Rajathei, P. Subbiah, Selvaraj Samuel","doi":"10.1504/ijcbdd.2022.10052906","DOIUrl":"https://doi.org/10.1504/ijcbdd.2022.10052906","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"7 1","pages":"195-248"},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85070159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-01-01DOI: 10.1504/ijcbdd.2022.128239
Lokesh Agarwal
{"title":"In silico analysis of multiple targets (HER2 receptor and DNA) inhibition by natural isoquinoline derivatives for breast cancer treatment","authors":"Lokesh Agarwal","doi":"10.1504/ijcbdd.2022.128239","DOIUrl":"https://doi.org/10.1504/ijcbdd.2022.128239","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"13 10 1","pages":"155-171"},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81251727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-10-31DOI: 10.1504/ijcbdd.2021.10042391
Kavinkumar Nirmala Karunakaran, Jeevitha priya Manoharan, S. Vidyalakshmi
MicroRNAs are small non coding RNAs that can act as oncogenic suppressors and activators. Our in-silico study aims to identify the key miRNAs and their associated mRNA targets involved in bladder c...
{"title":"Probing into the genetic factors responsible for bladder cancer prognosis","authors":"Kavinkumar Nirmala Karunakaran, Jeevitha priya Manoharan, S. Vidyalakshmi","doi":"10.1504/ijcbdd.2021.10042391","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.10042391","url":null,"abstract":"MicroRNAs are small non coding RNAs that can act as oncogenic suppressors and activators. Our in-silico study aims to identify the key miRNAs and their associated mRNA targets involved in bladder c...","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"7 1","pages":"261-272"},"PeriodicalIF":0.0,"publicationDate":"2021-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77447120","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-11DOI: 10.1504/ijcbdd.2021.10040273
G. Lanka, R. Bathula, M. Dasari, M. Bhargavi, S. R. Potlapally
Regulator of G protein signalling 2 (RGS2) protein negatively modulates GPCR signalling pathway causing type 2 diabetes and treated as drug target for the new lead identification. Since RGS2 lacks its experimental structure, the 3D structure of RGS2 protein was built by homology modelling to perform docking studies. The active site of RGS2 protein was identified and virtual screening was carried out by GLIDE docking for the hit identification. Initially, 14 hits were identified, and these hits were further optimised by AutoDock, Prime MM/GBSA, and percent human oral absorption. The druglikeness of newly identified leads was assessed through absorption, distribution, metabolism, excretion (ADME) properties. The comparative binding affinity study of current drugs of diabetes to that of newly identified leads was carried out to justify the potency of new leads against RGS2 protein. Thus, the results of the present study may afford insights into the identification of new chemical entities as potential type 2 diabetes mellitus drug candidates.
G蛋白信号传导2 (RGS2)蛋白负调控导致2型糖尿病的GPCR信号通路，作为新先导物鉴定的药物靶点。由于RGS2缺乏实验结构，通过同源建模构建RGS2蛋白的三维结构进行对接研究。对RGS2蛋白的活性位点进行鉴定，并通过GLIDE对接进行虚拟筛选进行命中鉴定。最初，确定了14个靶点，并通过AutoDock, Prime MM/GBSA和人体口服吸收率进一步优化这些靶点。通过吸收、分布、代谢、排泄(ADME)特性评价新鉴定的铅的药物相似性。通过对现有糖尿病药物与新发现的先导物的比较结合亲和力研究，证明新先导物对RGS2蛋白的效力。因此，本研究的结果可能为鉴定新的化学实体作为潜在的2型糖尿病候选药物提供见解。
{"title":"Identification and optimisation of novel selective inhibitors against human regulator of G protein signalling 2 (RGS2) protein for type 2 diabetes mellitus: an in silico approach","authors":"G. Lanka, R. Bathula, M. Dasari, M. Bhargavi, S. R. Potlapally","doi":"10.1504/ijcbdd.2021.10040273","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.10040273","url":null,"abstract":"Regulator of G protein signalling 2 (RGS2) protein negatively modulates GPCR signalling pathway causing type 2 diabetes and treated as drug target for the new lead identification. Since RGS2 lacks its experimental structure, the 3D structure of RGS2 protein was built by homology modelling to perform docking studies. The active site of RGS2 protein was identified and virtual screening was carried out by GLIDE docking for the hit identification. Initially, 14 hits were identified, and these hits were further optimised by AutoDock, Prime MM/GBSA, and percent human oral absorption. The druglikeness of newly identified leads was assessed through absorption, distribution, metabolism, excretion (ADME) properties. The comparative binding affinity study of current drugs of diabetes to that of newly identified leads was carried out to justify the potency of new leads against RGS2 protein. Thus, the results of the present study may afford insights into the identification of new chemical entities as potential type 2 diabetes mellitus drug candidates.","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"23 1","pages":"166-189"},"PeriodicalIF":0.0,"publicationDate":"2021-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84178327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-01-01DOI: 10.1504/ijcbdd.2021.117185
Fitri Utaminingrum, Abdurrohman Hidayat
{"title":"Bottomhat kernel analysis based on different shape and size using colonies extraction for counting of bacterial colonies in petri dish","authors":"Fitri Utaminingrum, Abdurrohman Hidayat","doi":"10.1504/ijcbdd.2021.117185","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.117185","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"14 1","pages":"202-216"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82181139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-01-01DOI: 10.1504/ijcbdd.2021.10042388
Mohit M. Jain, G. Rai
{"title":"A novel formulation with potential for improving osteoarthritis mediated through COX2 and MMP9 receptors","authors":"Mohit M. Jain, G. Rai","doi":"10.1504/ijcbdd.2021.10042388","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.10042388","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"14 1","pages":"237-250"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91076801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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