http://journal.umpr.ac.id/index.php/jmd/issue/feed Journal of Molecular Docking 2022-07-04T14:29:18+07:00 Mohammad Rizki Fadhil Pratama mohammadrizkifadhilpratama@gmail.com Open Journal Systems <p style="text-align: justify;"><strong>Title:</strong>&nbsp;Journal of Molecular Docking<strong><br>ISSN:</strong> <a href="https://portal.issn.org/resource/ISSN/2798-138X" target="_blank" rel="noopener">2798-138X</a>&nbsp;(Online)<strong><br>Subject:</strong> Pharmacy, Chemistry, Physics, Bioinformatics, and other fields that utilize molecular docking methods<strong><br> Frequency:</strong> Biannual (2 issues per year in June and December) onward June 2021<strong><br>Indexing:</strong> <a href="https://doaj.org/toc/2798-138X">DOAJ</a>,&nbsp;<a href="https://app.dimensions.ai/discover/publication?search_mode=content&amp;or_facet_source_title=jour.1410537">Dimensions</a>, <a href="https://search.crossref.org/?q=2798-138X">Crossref</a>,&nbsp;<a href="https://scholar.google.com/citations?hl=id&amp;user=bbYxnBEAAAAJ">Google Scholar</a>, <a href="https://www.lens.org/lens/search/scholar/list?p=0&amp;n=100&amp;s=_score&amp;d=%2B&amp;f=false&amp;e=false&amp;l=en&amp;authorField=author&amp;dateFilterField=publishedYear&amp;orderBy=%2B_score&amp;presentation=false&amp;preview=true&amp;regex=false&amp;stemmed=true&amp;useAuthorId=false&amp;sourceTitle.must=Journal%20of%20Molecular%20Docking">LENS.ORG</a>, <a href="https://garuda.kemdikbud.go.id/journal/view/23297">GARUDA</a>, and more<strong><br> DOI: </strong><a href="https://doi.org/10.33084/jmd">10.33084/jmd</a><strong><br>Archive preservation:</strong> <a href="https://onesearch.id/Search/Results?filter[]=repoId:IOS15741">Indonesia OneSearch</a>,<strong>&nbsp;</strong><a href="https://garuda.kemdikbud.go.id/journal/view/23297">GARUDA</a><strong><br> Publisher:</strong> <a href="https://lp2m.umpr.ac.id/" target="_blank" rel="noopener">Institute For Research and Community Services</a> <a href="http://umpr.ac.id" target="_blank" rel="noopener">Universitas Muhammadiyah Palangkaraya</a><strong><br> Editor in Chief: </strong><a href="https://orcid.org/0000-0002-0727-4392">Mohammad Rizki Fadhil Pratama</a></p> <p style="text-align: justify;"><strong>Journal of Molecular Docking</strong> (<em>J. Mol. Docking, ISSN: <a href="https://portal.issn.org/resource/ISSN/2798-138X">2798-138X</a> (online)</em>)&nbsp;is an international scientific platinum open-access journal managed by the <a href="https://fik.umpr.ac.id/program-studi/d3-farmasi/"><em>Department of Pharmacy</em></a>, <em><a href="http://umpr.ac.id/">Universitas Muhammadiyah Palangkaraya</a></em>&nbsp;and published two times a year (in June and December) onward <strong>June 2021</strong> by <em><a href="http://lp2m.umpr.ac.id/">Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya</a></em>, contains articles of original research and literature review in the field of science and health using Molecular Docking Simulation as its main analysis method. <strong>Journal of Molecular Docking</strong>&nbsp;accepts scientific articles in the form of <strong>original research articles</strong>, <strong>short communication</strong>, <strong>literature review,</strong> and <strong>expert opinion</strong>&nbsp;from anyone without any discrimination, as long as they submit articles that meet scientific principles.</p> http://journal.umpr.ac.id/index.php/jmd/article/view/3165 Pharmacophore Based Virtual Screening and Docking of Different Aryl Sulfonamide Derivatives of 5HT7R Antagonist 2022-07-04T14:29:18+07:00 Nahid Fatema nahid.fatema.smile@gmail.com Vijjulatha Manga vijjulathamanga@gmail.com Lingala Yamini lingalayamini@gmail.com Salman Ahmad Khan sahmad_phd@yahoo.co.in Qasim Ullah drqasimullah@gmail.com <p style="text-align: justify;">The selective blockade of 5HT<sub>7</sub>R (5-hydroxytryptamine 7 receptor) displays an antidepressant-like activity. It is a Gs-coupled receptor, which inactivates the adenyl cyclase enzyme or activates the potassium ion channel<strong>.</strong> Structural information of 5HT<sub>7</sub> was obtained by homology modeling using MODELLER v.9.13. In the present study, pharmacophore-based virtual screening, molecular docking, and binding free energy calculations were performed on a series of antagonist aryl sulphonamide derivatives. A five-point pharmacophore hypothesis with two hydrogen bond acceptor (A), one hydrogen bond donor (D), one positive group (p), and one ring (R) was developed with acceptable R<sup>2 </sup>and Q<sup>2</sup> values of 0.90 and 0.602, respectively. Eventually, common pharmacophore hypothesis-based screening was conducted against Asinex databases. Finally, binding free energy and dock score analysis was carried out for the top hits obtained from the docking process. All 14 hits from the database in this study had a satisfactory dock score and binding energy values within the best active compound range. H bond&nbsp;interaction with amino acid residues Ser212 and π-π stacking with Tyr249 were investigated for the best active molecule. Both are present in the top hits, including other interactions as well.</p> 2022-06-30T00:00:00+07:00 ##submission.copyrightStatement##