1. In-Silico Investigation on the Inhibitory Effect of Compounds from Essential Oils of Boesenbergia rotunda on Sortase-A of Streptococcus mutans.
- Author
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Pham, Ngoc NH, Hieu, Tran Trung, Chakole, Rita Dadarao, Borah, Sudarshana, Gaikwad, Nikita, Bonde, Shailejkumar D, Sharma, Devesh, Harak, Shilpa Sudhakar, Deokar, Savita Shrikant, Ingole, Kiran Ashok, Mohany, Mohamed, Ali, Nemat, Mukerjee, Nobendu, Ghosh, Arabinda, and Sharma, Rohit
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STREPTOCOCCUS mutans , *ESSENTIAL oils , *DENTAL caries , *MASS spectrometry , *DENTAL plaque , *MOLECULAR dynamics , *TERPENES - Abstract
• Srt-A facilitates S. mutans biofilm creation, anchoring proteins to cell walls, promoting dental plaque adherence. • Boesenbergia rotunda essential oils explored via virtual screening against (SrtA). • MD simulations, ADMET identified compounds with lead potential. • Hemanthidine efficiently inhibit SrtA catalytic function of Streptococcus mutans. • Recent findings could reveal novel treatment strategies against dental cavity. Streptococcus mutans (S. mutans), a bacterium involved in tooth decay, utilizes the enzyme sortase-A (Srt-A) to anchor surface proteins and form biofilms, aiding in its adhesion to tooth surfaces. However, the emergence of resistance to existing inhibitors necessitates the search for novel treatment options. This study employed virtual screening methods to identify potential inhibitors, focusing on compounds derived from the essential oils of Boesenbergia rotunda.Gas chromatography with mass spectroscopy (GC-MS) identified 18 compounds and out of them, identified top five compounds with the lowest docking scores. Simulations based on molecular dynamics (MD) were then executed for investigating the extent of stability shown by the resulting complexes. Furthermore, the compound's pharmacological properties were evaluated using absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. Findings unveiled a multitude of compounds, including Nerol, (1E)-[(2,4-Dinitrophenyl) (phenyl)methylene] hydrazine, and Chloromethyl 2-chlorodecanoate, which demonstrated favorable affinities, appropriate pharmacokinetic parameters, and the ability to form hydrogen bonds with Cys205, thus making them potential inhibitors to disrupt the catalytic activity of SrtA. Notably, Hemanthidine exhibited a high binding affinity of -9.22 kcal/mol, and found better than standard curcumin -5.62 kcal/mol. Moreover, its carbonyl group may play a crucial role in impeding biofilm formation. These promising results provide a basis for further research in developing effective treatments for bacterial infections, specifically targeting tooth decay. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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