An In Silico Approach to Identify Lead Molecules among GC-MS Analyzed Compounds of Mimusops Elengi against Glycosyl Transferase of Streptococcus Mutans
Ekambaram, H., Manjunath, K., Hemavathi, K., Maity, A., Akshaya, K., Dwivedi, N., Middha, S. (2023). An In Silico Approach to Identify Lead Molecules among GC-MS Analyzed Compounds of Mimusops Elengi against Glycosyl Transferase of Streptococcus Mutans. EKB Journal Management System, 66(13), 215-223. doi: 10.21608/ejchem.2023.178301.7295
Hemavathy Ekambaram; Kiragandur Manjunath; K. N. Hemavathi; Avijit Maity; Korthusheril Ajayakumara Akshaya; Nidhi Dwivedi; Sushil Kumar Middha. "An In Silico Approach to Identify Lead Molecules among GC-MS Analyzed Compounds of Mimusops Elengi against Glycosyl Transferase of Streptococcus Mutans". EKB Journal Management System, 66, 13, 2023, 215-223. doi: 10.21608/ejchem.2023.178301.7295
Ekambaram, H., Manjunath, K., Hemavathi, K., Maity, A., Akshaya, K., Dwivedi, N., Middha, S. (2023). 'An In Silico Approach to Identify Lead Molecules among GC-MS Analyzed Compounds of Mimusops Elengi against Glycosyl Transferase of Streptococcus Mutans', EKB Journal Management System, 66(13), pp. 215-223. doi: 10.21608/ejchem.2023.178301.7295
Ekambaram, H., Manjunath, K., Hemavathi, K., Maity, A., Akshaya, K., Dwivedi, N., Middha, S. An In Silico Approach to Identify Lead Molecules among GC-MS Analyzed Compounds of Mimusops Elengi against Glycosyl Transferase of Streptococcus Mutans. EKB Journal Management System, 2023; 66(13): 215-223. doi: 10.21608/ejchem.2023.178301.7295

An In Silico Approach to Identify Lead Molecules among GC-MS Analyzed Compounds of Mimusops Elengi against Glycosyl Transferase of Streptococcus Mutans

Egyptian Journal of Chemistry
Volume 66, Issue 13, December 2023, Page 215-223  XML PDF (994.93 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2023.178301.7295
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Authors
Hemavathy Ekambaram1; Kiragandur Manjunath2; K. N. Hemavathi3; Avijit Maity3; Korthusheril Ajayakumara Akshaya3; Nidhi Dwivedi4; Sushil Kumar Middha email orcid 5
1Microbiology and Biotechnology, Bangalore University, Bengaluru
2Biotechnology and Microbiology, Bangalore University, Bengaluru
3Department of Biotechnology, Maharani Lakshmi Ammanni College for Women, Malleswaram, Bangalore 560012, Karnataka, India
4Biotechnology, Maharani Lakshmi Ammanni College For Women, Bengaluru
5Biotechnology, Maharani Lakshmi Ammanni College For Women, Bengaluru, India
Abstract
Streptococcus mutans is reported to be the major causative organism in the development of dental caries as it is primarily responsible for biofilm formation. The adhesive polysaccharide which initiates biofilm formation on the tooth surface is due to the activity of glucansucrase produced by S. mutans. The objective of this study was to identify lead compounds among 28 molecules identified by GC-MS analysis of the leaf extracts of Mimusops elengi through in silico approach with the potential to inhibit glucansucrase. Molecular docking of all the phyto-compounds against glucansucrase (3AIE) of S. mutans resulted in the identification of two compounds namely 2-Isopropyl-5-methylcyclohexyl-3-(1-(4-chlorophenyl)-3-oxobutyl)-coumarin-4-yl-carbonate and Pseduosarsasapogenin-5,20-dien with binding energies -8.3 Kcal/mol and -9.6 Kcal/mol respectively. They also showed better ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties when compared to the standard drug chlorhexidine available as anti-plaque agent. These lead compounds can further be tested for in vitro enzyme inhibition studies to come up with a potential drug molecule in future.
Keywords
Glucansucrase; Mimusops elengi; Streptococcus mutans; biofilm; dental caries
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