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QSAR model to develop newer generation GSK-3β inhibitors targeting Alzheimer


 
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1. Title Title of document QSAR model to develop newer generation GSK-3β inhibitors targeting Alzheimer
 
2. Creator Author's name, affiliation, country S. Saha; Department of Pharmaceutical Chemistry, Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Premnagar, Dehradun, Uttarakhand- 248007, INDIA.; India
 
2. Creator Author's name, affiliation, country Prinsa .; Siddhartha Institute of Pharmacy, Saharastradhara Road Near IT-Park Dehradun 248001, Uttarakhand India.; India
 
2. Creator Author's name, affiliation, country V. Jakhmola; Department of Pharmaceutical Chemistry, Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Premnagar, Dehradun, Uttarakhand- 248007, INDIA.; India
 
2. Creator Author's name, affiliation, country A. K. Mahato; Sardar Bhagwan Singh University, Balawala, Dehradun 248001, Uttarakhand India.; India
 
2. Creator Author's name, affiliation, country P. K. Ashok; Gyani Inder Singh Institute of Professional Studies, Dehradun 248001, Uttarakhand India.; India
 
2. Creator Author's name, affiliation, country V. Warikoo; Sardar Bhagwan Singh University, Balawala, Dehradun 248001, Uttarakhand India.; India
 
2. Creator Author's name, affiliation, country S. Mukhopadhyay; College of Pharmacy, Shivalik campus, Dehradun, Uttarakhand,India, 248197
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) GSK-3β; Alzheimer Disease; Modelability Index; KS Method; GT acceptable criteria; YR Test.
 
4. Description Abstract In the year 2022 most of the patients affected by the disease was around 65 year age. Among total number of patients, 73% were near 75 year or older age. It was also stated that maximum numbers of patients were women. Black Americans were more affected by Alzheimer than white Americans. GSK-3β was also linked with hyperphosphorylation of tau protein followed by the increasing number of amyloid-beta plaques and other inflammatory responses followed by activation of microglial cells to develop neurotoxic inflammatory factors along with reducing the concentration of acetylcholine; these factors cumulatively create Alzheimer disease. GSK-3β modulated the inflammatory stress related to endoplasmic reticulum and mitochondrial abnormalities. But all the molecules those were used in the treatment not so much effective to fully cure the patient. So, to break this jinx to develop of newer generation anti Alzheimer drug molecules, computational approaches played an essential role. The most effective QSAR model was pIC50 = -5.47052 +2.60572 IC1 +1.64642 GATS2e +2.088 mindssC -0.01441 ATSC7s -13.5191 AVP-0 +0.16712 minssNH -0.15369 minaaN +0.01777 VR2_Dt +1.52684 MATS8s +0.04725 nAtomP with all necessary acceptance criteria Q^2: 0.60111, r^2: 0.65711, |r0^2-r'0^2|: 0.07866, k: 0.99121 [(r^2-r0^2)/r^2] 0.00543 or k': 0.92437 [(r^2-r'0^2)/r^2] 0.12513. It can be easily concluded that if in near future we want to develop a small molecule effective as GSK-3β inhibitor active against Alzheimer disease, this QSAR model will work as a boon for the mankind.
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 31-08-2023
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/39694
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v11i04.39694
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 11, No 04 (2023): pp. 897-1318
 
12. Language English=en en
 
13. Relation Supp. Files Supplementary files (1MB)
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c) 2023 Moroccan Journal of Chemistry