Shakti Chandra Vadhana Marimuthu, Jayaprabhakaran Murugesan, Ewa Babkiewicz, Piotr Maszczyk, Murugesan Sankaranarayanan, Esakkimuthu Thangamariappan, Joseph Christina Rosy, Sureshbabu Ram Kumar Pandian, Selvaraj Kunjiappan, Vanavil Balakrishnan, Krishnan Sundar
Streptococcus mutans , a gram-positive oral pathogen, is the primary causative agent of dental caries. Biofilm formation, a critical characteristic of S. mutans , is regulated by quorum sensing (QS). This study aimed to utilize pharmacoinformatics techniques to screen and identify effective phytochemicals that can target specific proteins involved in the quorum sensing pathway of S. mutans . A computational approach involving homology modeling, model validation, molecular docking, and molecular dynamics (MD) simulation was employed...
July 19, 2023: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry