{"title":"In silico approach to discover multi-target-directed ligands for the treatment of Alzheimer's disease","authors":"A. Tyagi, Shikha Gupta, C. G. Mohan","doi":"10.1145/1722024.1722032","DOIUrl":null,"url":null,"abstract":"Multi-target directed (MTD) drugs have been found to be very effective in controlling neurodegenerative diseases. We have developed an in silico strategy to screen molecules for both AChE and BACE-1 enzyme dual inhibition. Pharmacophore model development of known AChE and BACE-1 inhibitors were used for sequential virtual screening (VS) of three different small molecule databases. Eight new MTD ligands were identified using these sequential VS techniques. Among these molecule 2 obtained from NCI database was found to be most promising hit on the basis of Gold docking score and Log-BB value, and which could be further explored for experimental analysis. Our present strategy for identification of the AChE and BACE-1 dual inhibitors might be one of the promising directions to discover better leads for the treatment of Alzheimer's disease.","PeriodicalId":39379,"journal":{"name":"In Silico Biology","volume":"1 1","pages":"6"},"PeriodicalIF":0.0000,"publicationDate":"2010-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1145/1722024.1722032","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"In Silico Biology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1145/1722024.1722032","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Medicine","Score":null,"Total":0}
引用次数: 0
Abstract
Multi-target directed (MTD) drugs have been found to be very effective in controlling neurodegenerative diseases. We have developed an in silico strategy to screen molecules for both AChE and BACE-1 enzyme dual inhibition. Pharmacophore model development of known AChE and BACE-1 inhibitors were used for sequential virtual screening (VS) of three different small molecule databases. Eight new MTD ligands were identified using these sequential VS techniques. Among these molecule 2 obtained from NCI database was found to be most promising hit on the basis of Gold docking score and Log-BB value, and which could be further explored for experimental analysis. Our present strategy for identification of the AChE and BACE-1 dual inhibitors might be one of the promising directions to discover better leads for the treatment of Alzheimer's disease.
In Silico BiologyComputer Science-Computational Theory and Mathematics
CiteScore
2.20
自引率
0.00%
发文量
1
期刊介绍：
The considerable "algorithmic complexity" of biological systems requires a huge amount of detailed information for their complete description. Although far from being complete, the overwhelming quantity of small pieces of information gathered for all kind of biological systems at the molecular and cellular level requires computational tools to be adequately stored and interpreted. Interpretation of data means to abstract them as much as allowed to provide a systematic, an integrative view of biology. Most of the presently available scientific journals focus either on accumulating more data from elaborate experimental approaches, or on presenting new algorithms for the interpretation of these data. Both approaches are meritorious.
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