In silico Screening of Potential Compounds from Medicinal Plants by Targeting Streptococcus mutans Deoxycytidylate Deaminase

Abstract

Dental caries is the chronic infectious disease caused by bacteria to from a biofilm formation on the tooth surface of man. Drug-resistant Streptococcus mutans (S. mutans) poses a vital public health issue. To overcome this, the development of effective drugs with novel mechanism of action is requisite. Drug repurposing is considered a viable alternative approach to overcome the above issue. In the present study, we have attempted to selected unique and traditional source use as in traditional medicine. Traditionally, many cultures use chewing sticks for oral hygiene maintenance. When properly used, these chewing sticks are found to be efficient due to the combined effect of mechanical cleaning, enhanced salivation and the antimicrobial action of leached out plant. Inibition of the S. mutans deoxycytidylate deaminases (SmdCDs) is the most promising drug development strategy against the S. mutans, responsible for the biofilm formation. In the present work, out of 871 phytochemicals 211 phytochemicals were showed the most druggable substance with zero violation from any of druglikeness rule. Further, the binding energy indicates the affinity of the adhesion of protein structure docked with the 2 hit potential herbal compounds of which Cyclocurcumin and Androsta-1,4,6-triene-3,17-dione showed best docking with the SmdCD.