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Combinatorial Chemistry & High Throughput Screening

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ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

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Short Communication

In-silico Validation of the Proposed Treatment Strategy of Periodontitis

Author(s): Pooja Jain, Uzma Farooq, Lalit Mohan Nainwal, Mumtaz Alam, Naseef Punnoth Poonkuzhi, Mohamed Saheer Kuruniyan, Mohd. Aamir Mirza* and Zeenat Iqbal*

Volume 25, Issue 13, 2022

Published on: 22 April, 2022

Page: [2295 - 2313] Pages: 19

DOI: 10.2174/1386207325666220126102235

Price: $65

Abstract

Objective: The present study aims to assess a proposed treatment approach or therapy for periodontitis by using the in-silico technique. The proposed treatment strategy offers a singular vehicular system consisting of minocycline (antibiotic), celecoxib (selective COX-II inhibitor), doxycycline hyclate (matrix metalloproteinase inhibitor), and hydroxyapatite (osteogenic agent).

Material and Methods: Molecular docking studies of drugs were performed using Maestro version 9.4 software Schrödinger, and 3-Dimensional Crystallographic X-ray protein structures of targeted proteins were downloaded from RCSB protein data bank in .pdb file format. These agents were docked, and their affinities towards the receptors/protein/enzyme were calculated. Furthermore, their affinities were compared with the standard drug.

Results: The study suggests that minocycline and metronidazole possess equal affinity towards the RGPB and Inlj protein of P.gingivalis. Celecoxib, a well-known inhibitor of the COX-II enzyme, showed very high affinity. Selective inhibitor of MMP-8 possessed higher affinity than doxycycline, whereas CMT-3 showed equal affinity as doxycycline for MMP-13. Similarly, hydroxyapatite and simvastatin also showed a comparatively similar affinity for osteopontin receptor.

Conclusion: Based upon molecular docking results, it can be concluded that the proposed treatment strategy would be a suitable approach for periodontitis and all the selected therapeutic agents have potential similar to the standard drugs, thereby constituting a reliable system for periodontitis.

Keywords: Molecular docking, In-silico, affinity, periodontotherapy, minocycline, doxycycline, celecoxib, hydroxyapatite.

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