In silico screening and molecular interaction studies of tetrahydrocannabinol and its derivatives with acetylcholine binding protein

Simple item page
dc.contributor.authorPanigrahi, P.P.
dc.contributor.authorSingla, Ramit
dc.contributor.authorBansal, A.
dc.contributor.authorComar, Junior M.
dc.contributor.authorJaitak, Vikas
dc.contributor.authorYennamalli, R.M
dc.contributor.authorSingh, T.R.
dc.date.accessioned2018-08-24T03:50:22Z
dc.date.accessioned2024-08-13T11:04:36Z
dc.date.available2018-08-24T03:50:22Z
dc.date.available2024-08-13T11:04:36Z
dc.date.issued2018
dc.description.abstractBackground: Alzheimer’s disease (AD) is the fourth largest cause of death among people over 65 years of age. Accumulation of β-amyloid and cholinergic deficiency are two prominent pathological descriptions for AD. Objective: Depletion of acetylcholine at the site of its action is thought to be the prime cause of AD. It has been reported that tetrahydrocannabinol (THC) exhibits anticholinesterase activity and it has been proposed as a suitable candidate for treating neurological disorders such as AD. Methods: Using an in silico approach, including virtual screening, THC and its derivatives were docked against acetylcholine binding protein (AChBP) using AutoDock. The top-ranked molecules were studied in detail using an induced fit docking approach followed by characterization of their binding affinity, toxicity and ADME properties using TOPKAT and QikProp. Results: THC_JUIT25, a novel derivative of THC, showed maximum binding affinity and was observed as a promising candidate for performing receptor-ligand interaction studies using molecular dynamics simulation. Conclusion: In this study, we propose a novel THC derivative as a potential lead molecule in the drug development strategy for treating AD.en_US
dc.identifier.citationPanigrahi, Priya P.,Singla, Ramit., Bansal, Ankush et. al (2018) In silico Screening and Molecular Interaction Studies of Tetrahydrocannabinol and its Derivatives with Acetylcholine Binding Protein. Current Chemical Biology, 12(2), 181-190. 10.2174/2212796812666180416145232en_US
dc.identifier.doi10.2174/2212796812666180416145232
dc.identifier.issn22127968
dc.identifier.urihttp://10.2.3.109/handle/32116/1563
dc.identifier.urlhttp://www.eurekaselect.com/161301
dc.language.isoen_USen_US
dc.publisherBentham Science Publishers B.V.en_US
dc.subjectAcetylcholine binding protein; Alzheimer's diseaseen_US
dc.subjectDronabinolen_US
dc.subjectMolecular dockingen_US
dc.subjectMolecular dynamicsen_US
dc.subjectTetrahydrocannabinolen_US
dc.titleIn silico screening and molecular interaction studies of tetrahydrocannabinol and its derivatives with acetylcholine binding proteinen_US
dc.title.journalCurrent Chemical Biology
dc.typeArticleen_US

Files

Collections

Botany - Research Publications