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http://hdl.handle.net/10603/250299
Title: | Studies on In Silico Synthesis of potentially active Anti HIV and Anti Psychotic drugs |
Researcher: | Raj Ritu |
Guide(s): | Srivastava K. K. |
Keywords: | Anti-Psychotic drugs Clinical Pre Clinical and Health,Clinical Medicine,Medicine Research and Experimental In Silico Synthesis |
University: | Vinoba Bhave University |
Completed Date: | 2018 |
Abstract: | Objective: To carry out in silico synthesis of potentially active Anti-HIV drug which can mitigate the disease in its different stages and also CADD of anti Psychotic drugs. newlineHypothesis: With the application of computed techniques, drug like molecules with higher docking score than the standard available drug may be identified by increasing the hydrophobicity and the various mode of interactions with the amino acids of the disease-causing proteins present in the virus/bacteria/enzyme. newlineExperiment: The Computer Aided Drug Design (CADD) was carried out using different platform of the life science software Schrodinger suite of; the proteins of the HIV virus such as reverse transcriptase, protease and integrase were downloaded from www. rcsb.org. The co-crystallized molecules were removed and molecular docking studies of a large no. of molecule was done. The molecules were downloaded from ZINC.docking.org and screened by standard method; and in some molecule the change in structure was carried out by combinatorial approach. In this way some novel potentially, active molecules were searched. The virtual toxicity of the molecules was studied on discovery studio software of Dassault Ltd. newlineFindings: Following molecules were found virtually active and non-toxic: newlineA) Anti HIV newlineStage of HIV: 1st stage: protein of the virus: reverse transcriptase. Standard drug: Rilpivirine newlineDrug Candidates searched: From ZINC data base: ZINC70032481, ZINC70032478, ZINC70032479, ZINC05298157, ZINC52690626. newlineSecond Stage: protein of the virus: Protease: Standard drug: Darunavir. newlineDrug Candidates searched: ZINC59485580 and its modified structures by increasing hydrophobicity in the original structure. newlineThird Stage: protein of the virus: Integrase. Standard Drug: Dolutegravir. newlineDrug Candidates searched: ZINC13235071, ZINC05773622, ZINC00902842, ZINC13235074 and ZINC09419358 newlineB) Anti psychopathic: Standard Drug: PyP-19(under third stage of trial, developing by MERCK). Enzyme used: PDEA-10A9 (polydiesterase-10A) Drug Candidates searched: ZINC06025953 newline |
Pagination: | |
URI: | http://hdl.handle.net/10603/250299 |
Appears in Departments: | University Department of Chemistry |
Files in This Item:
File | Description | Size | Format | |
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01_thesis cover page.pdf | Attached File | 262.92 kB | Adobe PDF | View/Open |
02_certificate.pdf | 237.1 kB | Adobe PDF | View/Open | |
03_preliminary pages.pdf | 1.95 MB | Adobe PDF | View/Open | |
04_chapter 1 introduction.pdf | 273.16 kB | Adobe PDF | View/Open | |
05_chapter 2_theoretical and computational background.pdf | 776.94 kB | Adobe PDF | View/Open | |
06_chapter 3a_hiv- an overview.pdf | 1.67 MB | Adobe PDF | View/Open | |
07_chapter 3b_material, method, experiment, result and discussion.pdf | 6.95 MB | Adobe PDF | View/Open | |
08_chapter 4a_psychiatry_schizophrenia.pdf | 399.25 kB | Adobe PDF | View/Open | |
09_chapter 4b_material, method, experiment, result and discussion.pdf | 1.68 MB | Adobe PDF | View/Open | |
10_list of abbreviations.pdf | 201.98 kB | Adobe PDF | View/Open | |
11_section 1 ( chapter 3a and chapter 3b).pdf | 338.83 kB | Adobe PDF | View/Open | |
12_section 2 ( chapter 4a and chapter 4b).pdf | 393.58 kB | Adobe PDF | View/Open |
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