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Article

Bioactive Efficacy of Identified Phytochemicals Solasodine, Lupeol and Quercetin from Solanum xanthocarpum against the RgpB Protein of Porphyromonas gingivalis—A Molecular Docking and Simulation Analysis

by
Deepavalli Arumuganainar
1,
Gopinath Subramanian
2,*,
Santhosh Basavarajappa
3,*,
Mohamed Ibrahim Hashem
3,
Kurumathur Vasudevan Arun
4,
Subbusamy Kanakasabapathy Balaji
5,
Pradeep Kumar Yadalam
6,
Baskar Venkidasamy
7 and
Ramachandran Vinayagam
8,*
1
Department of Periodontics, Ragas Dental College and Hospital, Chennai 600119, Tamil Nadu, India
2
Department of Pharmaceutics, Sri Ramachandra Faculty of Pharmacy, Chennai 600116, Tamil Nadu, India
3
Dental Health Department, College of Applied Medical Sciences, King Saud University, Riyadh 11433, Saudi Arabia
4
Department of Periodontics, Amrita School of Dentistry, Ernakulam 682041, Kerala, India
5
Department of Periodontics, Sri Ramachandra Dental College, Chennai 600116, Tamil Nadu, India
6
Department of Periodontics, Saveetha Dental College and Hospital, SIMATS, Chennai 600077, Tamil Nadu, India
7
Department of Oral and Maxillofacial Surgery, Saveetha Dental College and Hospital, SIMATS, Chennai 600077, Tamil Nadu, India
8
Department of Biotechnology, Institute of Biotechnology, Life and Applied Sciences, Yeungnam University, 280 Daehak-ro, Gyeongsan 38541, Gyeongbuk, Republic of Korea
*
Authors to whom correspondence should be addressed.
Processes 2023, 11(7), 1887; https://doi.org/10.3390/pr11071887
Submission received: 13 May 2023 / Revised: 18 June 2023 / Accepted: 20 June 2023 / Published: 23 June 2023
(This article belongs to the Special Issue Bioactive Compounds from Natural Plants)
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Abstract

Periodontal diseases are highly prevalent oral conditions associated with severe complications in the oral cavity. These inflammatory diseases are caused by the oral microbiome and are influenced by several factors, such as aging, tobacco usage, systemic illness and inadequate oral hygiene. Plant-derived phytochemicals are extensively utilized in managing various periodontal diseases due to the presence of antioxidant, anti-inflammatory and antibacterial activities. Plant materials have shifted attention from conventional medicine to indigenous medicine. Solanum xanthocarpum is a medicinal herb found in India. It exhibits various pharmacological properties essential for periodontal disease prevention and management. The current work analyzes various pharmacological properties of S. xanthocarpum aqueous extract. The S. xanthocarpum extracts’ antioxidant, anti-inflammatory and anti-microbial properties were ascertained by DPPH assay, HRBC membrane stabilization assay and disk diffusion assay, respectively. S. xanthocarpum’s active phytochemical components were detected using gas chromatography–mass spectrometry (GC-MS) estimation. Furthermore, molecular docking and simulation analysis were conducted to determine the interaction between phytocompounds and the RgpB protein of Porphyromonas gingivalis. Phytocompounds possessing anti-microbial, antioxidant and anti-inflammatory properties were detected through GC-MS estimation. The molecular docking and simulation analysis revealed the inhibitory mechanisms of the phytocompounds Solasodine, Lupeol and Quercetin against arginine-specific gingipain RgpB protein. Insilico analysis revealed that Lupeol had the highest binding energy of −263.879 Kcal/mol among the phytocompounds studied, followed by Solasodine with a binding energy of −102.457 Kcal/mol and Quercetin with a binding energy of 33.6821 Kcal/mol. The study revealed that S. xanthocarpum has significant potential as an herbal remedy for preventing and treating periodontal diseases. This may facilitate drug development in the future.
Keywords: periodontal disease; Porphyromonas gingivalis; RgpB protein; Solanum xanthocarpum; molecular docking periodontal disease; Porphyromonas gingivalis; RgpB protein; Solanum xanthocarpum; molecular docking

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MDPI and ACS Style

Arumuganainar, D.; Subramanian, G.; Basavarajappa, S.; Hashem, M.I.; Arun, K.V.; Balaji, S.K.; Yadalam, P.K.; Venkidasamy, B.; Vinayagam, R. Bioactive Efficacy of Identified Phytochemicals Solasodine, Lupeol and Quercetin from Solanum xanthocarpum against the RgpB Protein of Porphyromonas gingivalis—A Molecular Docking and Simulation Analysis. Processes 2023, 11, 1887. https://doi.org/10.3390/pr11071887

AMA Style

Arumuganainar D, Subramanian G, Basavarajappa S, Hashem MI, Arun KV, Balaji SK, Yadalam PK, Venkidasamy B, Vinayagam R. Bioactive Efficacy of Identified Phytochemicals Solasodine, Lupeol and Quercetin from Solanum xanthocarpum against the RgpB Protein of Porphyromonas gingivalis—A Molecular Docking and Simulation Analysis. Processes. 2023; 11(7):1887. https://doi.org/10.3390/pr11071887

Chicago/Turabian Style

Arumuganainar, Deepavalli, Gopinath Subramanian, Santhosh Basavarajappa, Mohamed Ibrahim Hashem, Kurumathur Vasudevan Arun, Subbusamy Kanakasabapathy Balaji, Pradeep Kumar Yadalam, Baskar Venkidasamy, and Ramachandran Vinayagam. 2023. "Bioactive Efficacy of Identified Phytochemicals Solasodine, Lupeol and Quercetin from Solanum xanthocarpum against the RgpB Protein of Porphyromonas gingivalis—A Molecular Docking and Simulation Analysis" Processes 11, no. 7: 1887. https://doi.org/10.3390/pr11071887

APA Style

Arumuganainar, D., Subramanian, G., Basavarajappa, S., Hashem, M. I., Arun, K. V., Balaji, S. K., Yadalam, P. K., Venkidasamy, B., & Vinayagam, R. (2023). Bioactive Efficacy of Identified Phytochemicals Solasodine, Lupeol and Quercetin from Solanum xanthocarpum against the RgpB Protein of Porphyromonas gingivalis—A Molecular Docking and Simulation Analysis. Processes, 11(7), 1887. https://doi.org/10.3390/pr11071887

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