Comparative Docking Studies of Potential Candidates from Kokum and Cranberry as Anti-Adhesins Against UTI

Abhijeeth S Badiger ^{1, 2} , K R Maruthi ¹, Shrisha Naik Bajpe ¹, Ramith Ramu ³,and K Jayadev ^2*

¹Department of Biotechnology, Sri Dharmasthala Manjunatheshwara College (Autonomous), Ujire-574240, Karnataka, India

²Department of PG studies in Biotechnology, Alva’s College, Moodbidri-574227, Karnataka, India

³Department of Biotechnology and Bioinformatics, JSS Academy of Higher Education and Research, Mysuru-570015, Karnataka, India.

Corresponding Author Email:  jayadev72@yahoo.com

Abstract: Most frequently affecting women and those with diabetes, urinary tract infections (UTI) are a prevalent illness. Inappropriate management of the acute stage of the illness leads to pyelonephritis, which makes the condition chronic. Multiple medications are ineffective against the microorganisms that cause UTIs, due to multi-drug resistance. Escherichia coli fimbria contains the bacterial adhesin protein FimH, which is responsible for adhering bacteria to the host urinary tract's epithelial cells. Therefore, FimH becomes a crucial target for the development of drugs since it plays a key role in bacterial infections like UTIs. In the context, phytochemical intervention using Garcinia indica (Kokum) and Vaccinia macrocarpon (Cranberry) proves to be an effective alternative. Garcinia indica is a tropical plant endemic to India, particularly in the Karnataka, Kerala, and Maharashtra coastal regions. The fruit is abundant in anthocyanins and benzophenones, which have antibacterial properties against a variety of pathogens. Because the fruit includes antiadhesive flavonoids and proanthocyanins, Vaccinia macrocarpon fruit syrup is currently utilized as a treatment for UTIs and the fruit is native to America. The current study contrasts the inhibitory effects of secondary metabolites from Vaccinia macrocarpon and Garcinia indica on E. coli FimH protein.  According to the study, garcinol and kaempferol from the plants’ Garcinia indica and Vaccinia macrocarpon, respectively, showed the highest affinities for the protein FimH.

Keywords: Anti-adhesin activity; Garcinia indica; Garcinol; kaempferol; Urinary Tract Infection; Molecular Docking Simulation; Molecular Dynamics Simulation; Vaccinia macrocarpon

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