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Physiochemical, molecular docking, and pharmacokinetic studies of Naproxen and its modified derivatives based on DFT | International Journal of Scientific Research and Management
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| Title | Physiochemical, molecular docking, and pharmacokinetic studies of Naproxen and its modified derivatives based on DFT | International Journal of Scientific Research and Management | ||||||||||||||||||||||||||||||||||||
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Physiochemical, molecular docking, and pharmacokinetic studies of Naproxen and its modified derivatives based on DFT | International Journal of Scientific Research and Management Quick jump to page content Main Navigation Main Content Sidebar e-ISSN : 2321-3418 | Email: editor@ijsrm.in Register Login Home About About the Journal Editorial Team Submissions Current Issue Archives Contact Home Archives Vol 6 No 09 (2018) Chemistry Total : PDF: 15 | Total views: 15 Physiochemical, molecular docking, and pharmacokinetic studies of Naproxen and its modified derivatives based on DFT Monir Uzzaman, × Monir Uzzaman Department of Applied Chemistry and Biochemical Engineering, Shizuoka University, 3-5-1, Johoku, Hamamatsu, 432-8011, Japan . Close Mohammed Jabedul Hoque, × Mohammed Jabedul Hoque Faculty of Engineering, Department of Optoelectronics and Nanostructure Science, Shizuoka University, 3-5-1, Johoku, Hamamatsu, 432-8011, Japan . Close Article Date Published : 19 September 2018 | Page No.: C-2018-12-19 | Google Scholar DOI https://doi.org/10.18535/ijsrm/v6i9.c01 Article Text Article Info Citation Tools Article Metrics Abstract Naproxen (N) is a member of nonsteroidal anti-inflammation drug and widely used as an analgesic, antipyretic, and anti-inflammation agent. In this investigation, the inherent stability and biochemical interaction of Naproxen and its related molecules have been studied. Density functional theory (DFT) with B3LYP/ 6-31G (d, p) has been employed to optimize the structures. Frontier molecular orbital features (HOMO-LUMO gap, hardness, softness), dipole moment, electrostatic potential and thermodynamic properties (electronic energy, enthalpy, Gibb’s self-ruling energy) of these optimized drugs are investigated. Molecular docking has been performed versus prostaglandin H2 (PGH2) synthase protein 5F19 to search the tightness unification and mode(s) of all compounds. It is found that, all compounds are thermodynamically stable; some of them are chemically increasingly reactive and show largest tightness unification than the parent drug. ADMET calculations predict the improved pharmacokinetic properties of all compounds. Finally, this study can be helpful for the diamond of new analgesic, antipyretic drug. Downloads Download data is not yet available. Comments & Peer Review Please enable JavaScript to view the comments powered by Disqus. Author's Affiliation Monir Uzzaman Department of Applied Chemistry and Biochemical Engineering, Shizuoka University, 3-5-1, Johoku, Hamamatsu, 432-8011, Japan Google Scholar Mohammed Jabedul Hoque Faculty of Engineering, Department of Optoelectronics and Nanostructure Science, Shizuoka University, 3-5-1, Johoku, Hamamatsu, 432-8011, Japan Google Scholar Copyrights & License International Journal of Scientific Research and Management, 2018. This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. Article Details Issue: Vol 6 No 09 (2018) Page No.: C-2018-12-19 Section: Chemistry DOI: https://doi.org/10.18535/ijsrm/v6i9.c01 How to Cite Uzzaman, M., & Jabedul Hoque, M. (2018). Physiochemical, molecular docking, and pharmacokinetic studies of Naproxen and its modified derivatives based on DFT. International Journal of Scientific Research and Management, 6(09), C-2018. https://doi.org/10.18535/ijsrm/v6i9.c01IncreasinglyCitation Formats ACM ACS APA ABNT Chicago Harvard IEEE MLA Turabian Vancouver Download Citation Endnote/Zotero/Mendeley (RIS) BibTeX HTML Viewed - 47 Times PDF Downloaded - 15 Times Sections PDF Downloads PDF Sections We Recommend Latest Article About Us International Journal of Scientific Research and Management is , unshut access, peer reviewed, monthly journals publisher We believe in publication values and request all the authors for same. Useful Links Home Editorial Board Current Issue Archive Information Online Submission For Authors For Readers For Librarians Mailing List Sign up for our mailing list to get latest updates and offers. © 2016 Copyright Published by International Journal of Scientific Research and Management .