In silico docking and comparative ADMET profile of different glycogen synthase kinase 3 beta inhibitors as the potential leads for the development of anti-Alzheimer drug therapy
Glycogen synthase kinase 3 beta (GSK3 β) plays a key role in pathologic hyper phosphorylation of tau and plays an important role in the pathogenesis of Alzheimer's disease. In the present study, we have screened a set of potential hits in in silico platform to gain insight regarding binding pro...
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| Published in | Journal of advanced pharmaceutical technology and research Vol. 11; no. 4; pp. 194 - 201 |
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| Main Authors | , , , , , , , , , , , |
| Format | Journal Article |
| Language | English |
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Wolters Kluwer India Pvt. Ltd
01.10.2020
Medknow Publications & Media Pvt. Ltd Wolters Kluwer - Medknow Wolters Kluwer Medknow Publications |
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| Abstract | Glycogen synthase kinase 3 beta (GSK3 β) plays a key role in pathologic hyper phosphorylation of tau and plays an important role in the pathogenesis of Alzheimer's disease. In the present study, we have screened a set of potential hits in in silico platform to gain insight regarding binding profile with the target (GSK3 β) from molecular docking, ADME/T, and molecular dynamics (MD) simulations. The three screened compounds 6-BIBEO, 6-BIO, and SB216763 topped the docking score chart when subjected to hard scoring function extraprecision of GLIDE. The active site dynamics study through MD simulations provides insights on residues Asp133, Val135, and Ile62 which are in a state of minimum deviation from their mean special position while they interact with the respective ligands. The same molecules also displayed favorable pharmacokinetic profile, negative Ames test and falls correctly within drug-likeliness rules. These agents can be taken forward further for the development of anti-Alzheimer's drug therapy. |
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| AbstractList | Glycogen synthase kinase 3 beta (GSK3 β) plays a key role in pathologic hyper phosphorylation of tau and plays an important role in the pathogenesis of Alzheimer's disease. In the present study, we have screened a set of potential hits in in silico platform to gain insight regarding binding profile with the target (GSK3 β) from molecular docking, ADME/T, and molecular dynamics (MD) simulations. The three screened compounds 6-BIBEO, 6-BIO, and SB216763 topped the docking score chart when subjected to hard scoring function extraprecision of GLIDE. The active site dynamics study through MD simulations provides insights on residues Asp133, Val135, and Ile62 which are in a state of minimum deviation from their mean special position while they interact with the respective ligands. The same molecules also displayed favorable pharmacokinetic profile, negative Ames test and falls correctly within drug-likeliness rules. These agents can be taken forward further for the development of anti-Alzheimer's drug therapy. Glycogen synthase kinase 3 beta (GSK3 β) plays a key role in pathologic hyper phosphorylation of tau and plays an important role in the pathogenesis of Alzheimer's disease. In the present study, we have screened a set of potential hits in in silico platform to gain insight regarding binding profile with the target (GSK3 β) from molecular docking, ADME/T, and molecular dynamics (MD) simulations. The three screened compounds 6-BIBEO, 6-BIO, and SB216763 topped the docking score chart when subjected to hard scoring function extraprecision of GLIDE. The active site dynamics study through MD simulations provides insights on residues Asp133, Val135, and Ile62 which are in a state of minimum deviation from their mean special position while they interact with the respective ligands. The same molecules also displayed favorable pharmacokinetic profile, negative Ames test and falls correctly within drug-likeliness rules. These agents can be taken forward further for the development of anti-Alzheimer's drug therapy. Glycogen synthase kinase 3 beta (GSK3 β) plays a key role in pathologic hyper phosphorylation of tau and plays an important role in the pathogenesis of Alzheimer's disease. In the present study, we have screened a set of potential hits in platform to gain insight regarding binding profile with the target (GSK3 β) from molecular docking, ADME/T, and molecular dynamics (MD) simulations. The three screened compounds 6-BIBEO, 6-BIO, and SB216763 topped the docking score chart when subjected to hard scoring function extraprecision of GLIDE. The active site dynamics study through MD simulations provides insights on residues Asp133, Val135, and Ile62 which are in a state of minimum deviation from their mean special position while they interact with the respective ligands. The same molecules also displayed favorable pharmacokinetic profile, negative Ames test and falls correctly within drug-likeliness rules. These agents can be taken forward further for the development of anti-Alzheimer's drug therapy. |
| Author | Sarma, Phulen Prajapat, Manisha Singh, Sanjay Mahalmani, Vidya Medhi, Bikash Kaur, Harpinder Mahendiratta, Saniya Kaur, Sukhmandeep Kumar, Subodh Sharma, Amit Shekhar, Nishant Kaur, Hardeep |
| AuthorAffiliation | Department of Pharmacology, PGIMER, Chandigarh, India 2 Department of Neurology, PGIMER, Chandigarh, India 1 Department of Biotechnology, Thapar Institute of Engineering and Technology, Patiala, Punjab, India |
| AuthorAffiliation_xml | – name: 2 Department of Neurology, PGIMER, Chandigarh, India – name: Department of Pharmacology, PGIMER, Chandigarh, India – name: 1 Department of Biotechnology, Thapar Institute of Engineering and Technology, Patiala, Punjab, India |
| Author_xml | – sequence: 1 givenname: Manisha surname: Prajapat fullname: Prajapat, Manisha organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 2 givenname: Phulen surname: Sarma fullname: Sarma, Phulen organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 3 givenname: Nishant surname: Shekhar fullname: Shekhar, Nishant organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 4 givenname: Hardeep surname: Kaur fullname: Kaur, Hardeep organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 5 givenname: Sanjay surname: Singh fullname: Singh, Sanjay organization: Department of Biotechnology, Thapar Institute of Engineering and Technology, Patiala, Punjab – sequence: 6 givenname: Subodh surname: Kumar fullname: Kumar, Subodh organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 7 givenname: Harpinder surname: Kaur fullname: Kaur, Harpinder organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 8 givenname: Saniya surname: Mahendiratta fullname: Mahendiratta, Saniya organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 9 givenname: Amit surname: Sharma fullname: Sharma, Amit organization: Department of Neurology, PGIMER, Chandigarh – sequence: 10 givenname: Sukhmandeep surname: Kaur fullname: Kaur, Sukhmandeep organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 11 givenname: Vidya surname: Mahalmani fullname: Mahalmani, Vidya organization: Department of Pharmacology, PGIMER, Chandigarh – sequence: 12 givenname: Bikash surname: Medhi fullname: Medhi, Bikash organization: Department of Pharmacology, PGIMER, Chandigarh |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/33425704$$D View this record in MEDLINE/PubMed |
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| Cites_doi | 10.3233/ADR-190135 10.3389/fnmol.2014.00046 |
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| Keywords | Glycogen synthase kinase 3 beta molecular docking in silico molecular dynamics |
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| References | Hanger (key-10.4103/2231-4040.297689-5) 2011 Chong (key-10.4103/2231-4040.297689-2) 2018 Zamek-Gliszczynski (key-10.4103/2231-4040.297689-11) 2013 Weller (key-10.4103/2231-4040.297689-1) 1000 key-10.4103/2231-4040.297689-14 key-10.4103/2231-4040.297689-15 key-10.4103/2231-4040.297689-12 key-10.4103/2231-4040.297689-13 Vasdev (key-10.4103/2231-4040.297689-9) 2005 Jantrapirom (key-10.4103/2231-4040.297689-3) 2020 Pandey (key-10.4103/2231-4040.297689-10) 2016 key-10.4103/2231-4040.297689-8 key-10.4103/2231-4040.297689-7 Meijer (key-10.4103/2231-4040.297689-6) 2003 key-10.4103/2231-4040.297689-4 |
| References_xml | – start-page: 571 volume-title: Glycogen Synthase Kinase-3 (GSK-3)-Targeted Therapy and Imaging year: 2016 ident: key-10.4103/2231-4040.297689-10 publication-title: Theranostics contributor: fullname: Pandey – start-page: 714 volume-title: Pharmacokinetics, Metabolism, and Excretion of the Glycogen Synthase Kinase-3 Inhibitor LY2090314 in Rats, Dogs, and Humans: A Case Study in Rapid Clearance by Extensive Metabolism with Low Circulating Metabolite Exposure year: 2013 ident: key-10.4103/2231-4040.297689-11 publication-title: Drug Metab Dispos contributor: fullname: Zamek-Gliszczynski – start-page: 965 volume-title: Tau Proteins and Tauopathies in Alzheimer's Disease year: 2018 ident: key-10.4103/2231-4040.297689-2 publication-title: Cell Mol Neurobiol contributor: fullname: Chong – start-page: 1255 volume-title: Gsk-3-Selective Inhibitors Derived from Tyrian Purple Indurubins.ChemBiol year: 2003 ident: key-10.4103/2231-4040.297689-6 contributor: fullname: Meijer – ident: key-10.4103/2231-4040.297689-12 – ident: key-10.4103/2231-4040.297689-13 – ident: key-10.4103/2231-4040.297689-14 – ident: key-10.4103/2231-4040.297689-4 doi: 10.3233/ADR-190135 – ident: key-10.4103/2231-4040.297689-7 – ident: key-10.4103/2231-4040.297689-8 – start-page: 1161 volume-title: Current understanding of Alzheimer's disease diagnosis and treatment year: 1000 ident: key-10.4103/2231-4040.297689-1 publication-title: F contributor: fullname: Weller – start-page: 1725 volume-title: Liraglutide Suppresses Tau Hyperphosphorylation, Amyloid Beta Accumulation through Regulating Neuronal Insulin Signaling and BACE-1 Activity.International Journal of Molecular Sciences year: 2020 ident: key-10.4103/2231-4040.297689-3 contributor: fullname: Jantrapirom – start-page: 1 volume-title: Functional Implications of Glycogen Synthase Kinase-3-Mediated Tau Phosphorylation.International Journal of Alzheimer's Disease year: 2011 ident: key-10.4103/2231-4040.297689-5 contributor: fullname: Hanger – ident: key-10.4103/2231-4040.297689-15 doi: 10.3389/fnmol.2014.00046 – start-page: 5270 volume-title: Synthesis and ex vivo evaluation of carbon-11 labelled N-(4-methoxybenzyl)-N′-(5-nitro-1,3-thiazol-2-yl)urea ([11C]AR-A014418): A radiolabelled glycogen synthase kinase-3β specific inhibitor for PET studies.Bioorganic & Medicinal Chemistry Letters year: 2005 ident: key-10.4103/2231-4040.297689-9 contributor: fullname: Vasdev |
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| Snippet | Glycogen synthase kinase 3 beta (GSK3 β) plays a key role in pathologic hyper phosphorylation of tau and plays an important role in the pathogenesis of... |
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| StartPage | 194 |
| SubjectTerms | Alzheimer's disease Ames test Drug therapy Glycogen Glycogen synthase kinase 3 glycogen synthase kinase 3 beta in silico Kinases molecular docking molecular dynamics Neurodegenerative diseases Original Pharmacokinetics Phosphorylation Tau protein |
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| Title | In silico docking and comparative ADMET profile of different glycogen synthase kinase 3 beta inhibitors as the potential leads for the development of anti-Alzheimer drug therapy |
| URI | http://www.japtr.org/article.asp?issn=2231-4040;year=2020;volume=11;issue=4;spage=194;epage=201;aulast=Prajapat;type=0 https://www.ncbi.nlm.nih.gov/pubmed/33425704 https://www.proquest.com/docview/2532716885 https://search.proquest.com/docview/2476850203 https://pubmed.ncbi.nlm.nih.gov/PMC7784934 https://doaj.org/article/e4c4b27ebcea40d7943279a08faa033e |
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