Evaluation of antibacterial potential of oxazole sulphonamide indole derivative against BspA of T.Forsythia using in silico molecular docking and ADMET prediction.

Main Article Content

N.Naveenaa
Parkavi Arumugam
Rajalakshmanan Eswaramoorthy

Keywords

Periodontitis, In-silico analysis, BspA protein, virulence factor, innovative technique, Tannerella forsythia

Abstract

Introduction: T. forsythia is an anaerobic gram- negative bacteria, is associated more frequently and/or in higher levels with various forms of the disease, including gingivitis, chronic and aggressive periodontitis.A surface as well as secreted protein BspA belonging to the leucine-rich repeat family was identified in T. forsythia.It is a surface molecule that binds both fibrinogen, and has been linked to bacterial colonization of the oral cavity.
Materials And Methods: The 2D structure of ASA compounds were made using Chem -Draw. The 3D structure of the protein was retrieved from protein Database Bank (2XS3). The protein and ligand preparation were done as per standard protocol. The SwissADME and PRO-Tox online server used for Statistical Analysis: ANOVA (p<0.05), the docking are compared with the clinically proven drug results molecule.
Results: The selected ligands 2,3,4show better interactions with the modeled protein within the binding sites. Ligands 2,3,4 obeys Lipinski‘s rule of 5 with low toxicity profile and gives better interaction score.
Conclusion: These ligands can be validated and can be used as it has better absorption and no cytotoxicity.So they can be further evaluated for using it as a potent drug for periodontitis. 

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References

1. Socransky SS & Haffajee AD (1994) Evidence of bacterial etiology: a historical perspective. Periodontology 2000 5: 7–25.
2. Socransky SS, Haffajee AD, Cugini MA, Smith C, Kent RL., Jr Microbial complexes in subgingival plaque. J Clin Periodontol. 1998;25:134–144.
3. Tanner ACR, Listgarten MA, Ebersole JL, Strzempko MN. Bacteroides forsythus sp. nov., a slow growing, fusiform Bacteroides sp. from the human oral cavity. Int J Syst Bacteriol. 1986;36:213–221
4. Grossi SG, Genco RJ, Machtei EE, Ho AW, Koch G, Dunford RG, Zambon J, Hausmann E. Assessment of risk for periodontal disease. II. Risk indicators for alveolar bone loss. J Periodontol. 1995;66:23–29.
5. Noack B, Genco RJ, Trevisan M, Grossi S, Zambon JJ & De Nardin E (2001) Periodontal infections contribute to elevated systemic C-reactive protein level. J Periodontol 72: 1221–1227.
6. Sharma A, Sojar HT, Glurich I, Honma K, Kuramitsu HK, Genco RJ. Cloning, expression, and sequencing of a cell surface antigen containing a leucine-rich repeat motif from Bacteroides forsythus ATCC 43037. Infect Immun. 1998;66:5703–5710
7. Honma K, Kuramitsu HK, Genco RJ & Sharma A (2001) Development of a gene inactivation system for Bacteroides forsythus: construction and characterization of a BspA mutant. Infect Immun 69: 4686–4690.
8. Aldhuwayhi, Sami, Sreekanth Kumar Mallineni, Srinivasulu Sakhamuri, Amar Ashok Thakare, Sahana Mallineni, Rishitha Sajja, Mallika Sethi, Venkatesh Nettam, and Azher Mohiuddin Mohammad. 2021. “Covid-19 Knowledge and Perceptions Among Dental Specialists: A Cross-Sectional Online Questionnaire Survey.” Risk Management and Healthcare Policy 14 (July): 2851–61.
9. Dua, Kamal, Ridhima Wadhwa, Gautam Singhvi, Vamshikrishna Rapalli, Shakti Dhar Shukla, Madhur D. Shastri, Gaurav Gupta, et al. 2019. “The Potential of siRNA Based Drug Delivery in Respiratory Disorders: Recent Advances and Progress.” Drug Development Research 80 (6): 714–30.
10. Gan, Hongyun, Yaqing Zhang, Qingyun Zhou, Lierui Zheng, Xiaofeng Xie, Vishnu Priya Veeraraghavan, and Surapaneni Krishna Mohan. 2019. “Zingerone Induced Caspase-Dependent Apoptosis in MCF-7 Cells and Prevents 7,12-Dimethylbenz(a)anthracene-Induced Mammary Carcinogenesis in Experimental Rats.” Journal of Biochemical and Molecular Toxicology 33 (10): e22387.
11. Jayaraj, Gifrina, Pratibha Ramani, Herald J. Sherlin, Priya Premkumar, and N. Anuja. 2015. “Inter-Observer Agreement in Grading Oral Epithelial Dysplasia – A Systematic Review.” Journal of Oral and Maxillofacial Surgery, Medicine, and Pathology. https://doi.org/10.1016/j.ajoms.2014.01.006.
12. Li, Zhenjiang, Vishnu Priya Veeraraghavan, Surapaneni Krishna Mohan, Srinivasa Rao Bolla, Hariprasath Lakshmanan, Subramanian Kumaran, Wilson Aruni, et al. 2020. “Apoptotic Induction and Anti-Metastatic Activity of Eugenol Encapsulated Chitosan Nanopolymer on Rat Glioma C6 Cells via Alleviating the MMP Signaling Pathway.” Journal of Photochemistry and Photobiology B: Biology. https://doi.org/10.1016/j.jphotobiol.2019.111773.
13. Markov, Alexander, Lakshmi Thangavelu, Surendar Aravindhan, Angelina Olegovna Zekiy, Mostafa Jarahian, Max Stanley Chartrand, Yashwant Pathak, Faroogh Marofi, Somayeh Shamlou, and Ali Hassanzadeh. 2021. “Mesenchymal Stem/stromal Cells as a Valuable Source for the Treatment of Immune-Mediated Disorders.” Stem Cell Research & Therapy 12 (1): 192.
14. Mohan, Meenakshi, and Nithya Jagannathan. 2014. “Oral Field Cancerization: An Update on Current Concepts.” Oncology Reviews 8 (1): 244.
15. Neelakantan, Prasanna, Deeksha Grotra, and Subash Sharma. 2013. “Retreatability of 2 Mineral Trioxide Aggregate-Based Root Canal Sealers: A Cone-Beam Computed Tomography Analysis.” Journal of Endodontia 39 (7): 893–96.
16. Paramasivam, Arumugam, Jayaseelan Vijayashree Priyadharsini, Subramanian Raghunandhakumar, and Perumal Elumalai. 2020. “A Novel COVID-19 and Its Effects on Cardiovascular Disease.” Hypertension Research: Official Journal of the Japanese Society of Hypertension.
17. Sheriff, K. Ahmed Hilal, K. Ahmed Hilal Sheriff, and Archana Santhanam. 2018. “Knowledge and Awareness towards Oral Biopsy among Students of Saveetha Dental College.” Research Journal of Pharmacy and Technology. https://doi.org/10.5958/0974-360x.2018.00101.4.