{"id":1338,"date":"2023-07-21T09:50:18","date_gmt":"2023-07-21T09:50:18","guid":{"rendered":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/?p=1338"},"modified":"2023-07-21T09:50:18","modified_gmt":"2023-07-21T09:50:18","slug":"mechanistic-insights-into-the-role-of-vitamin-d-and-computational-identification-of-potential-lead-compounds-for-parkinsons-disease","status":"publish","type":"post","link":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/mechanistic-insights-into-the-role-of-vitamin-d-and-computational-identification-of-potential-lead-compounds-for-parkinsons-disease\/","title":{"rendered":"Mechanistic insights into the role of vitamin D and computational identification of potential lead compounds for Parkinson&#8217;s disease"},"content":{"rendered":"<h2 class=\"title\">Abstract<\/h2>\n<div id=\"eng-abstract\" class=\"abstract-content selected\">\n<p>Parkinson&#8217;s disease (PD) is the second most common neurodegenerative disorder that affects dopaminergic neurons in the midbrain. A recent study suggests that Orphan Nuclear Receptor 1 (NURR1) impairment may contribute to PD pathogenesis. Our study found three potent agonists for NURR1 protein based on structural and ligand-based screening methods. The pharmacophore is comprised of a hydrogen bond donor, a hydrophobic group, and two aromatic rings (DHRR). The Pharmacophore screening method screened 3142 compounds, of which 3 were screened using structure-based screening. An analysis of the molecules using Molecular Mechanics-Generalized Born Surface Area (binding free energy) revealed a range of -46.77 to -59.06 Kcal\/mol. After that, chemical reactivity was investigated by density functional theory and molecular dynamics simulation was performed (protein-ligand stability). Based on the computational studies, Lifechemical_16901310, Maybridge_2815310, and NPACT_392450 are promising agonists with respect to NURR1. To confirm the potency of the identified compounds, further validation and experiments must be conducted.<\/p>\n<p>Click here to access the publication:-\u00a0<a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcb.30379\" target=\"_blank\" rel=\"noopener\">https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcb.30379<\/a><\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>Abstract Parkinson&#8217;s disease (PD) is the second most common neurodegenerative disorder that affects dopaminergic neurons in the midbrain. A recent [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":1339,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}}},"categories":[47],"tags":[],"_links":{"self":[{"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/posts\/1338"}],"collection":[{"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/comments?post=1338"}],"version-history":[{"count":1,"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/posts\/1338\/revisions"}],"predecessor-version":[{"id":1340,"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/posts\/1338\/revisions\/1340"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/media\/1339"}],"wp:attachment":[{"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/media?parent=1338"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/categories?post=1338"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/apexbtic.icgeb.res.in\/btisnet\/wp-json\/wp\/v2\/tags?post=1338"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}