Background: Candida auris is associated with invasive and severe candidemia, multi-drug resistance and high mortalities. Azoles and Flucytosine are commonly used antifungal drugs. Lanosterol alpha-demethylase (ERG11), Uracil phosphoribosyl transferase (FUR1) are two principal proteins involved in ergosterol biosynthesis and pyrimidine metabolism. However, crystal structures of these proteins from C. auris have not yet been established. We constructed structural model of ERG11 and FUR1 proteins for South-African Clade using homology modelling, molecular docking and molecular dynamics simulations. To investigate how point mutations affect drug interaction, we used the same methods on ERG11 mutants (Y132F, K143R) and FUR1 mutants (F211I). Methodology: Homology modelling was used to construct 3D structure of proteins. Reliability of models was analysed by using validation tools. The drug interaction in wild and mutant variants was studied using molecular docking, and binding energy was calculated. Finally, we investigated structural significance of point-mutation between two variants of FUR1 through MD Simulation. Result: Structural models of ERG11 and FUR1 were compared based on binding energy and hydrogen bonding. Few azole compounds showed no effect of mutation on interaction. Further, it was found that binding affinity for 5-fluorocytosine decreases in the mutant variant of FUR1. MD Simulation of wild variant FUR1-5FC complex showed stabilisation till 7ns while mutated complex was stable for 4.5ns. Conclusion: C. auris resistance to antifungal drugs poses a significant risk to public health. The study sheds light on how drug interactions are influenced by mutations and aids in the development of antifungal drugs.

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The bark of the tree Terminalia arjuna commonly referred as Arjuna is widely used in Ayurveda as a therapeutic agent for heart disease. More recently, a proprietary botanical extract of T. arjuna with tradename, Oxyjun®, demonstrated cardiotonic and ergogenic benefits for the first time in a younger and healthier population. However, the mechanism of action and biological actives of this novel sports ingredient were not clear. A molecular docking approach was adopted to understand the protein-ligand interactions and establish the most probable mechanism(s) of cardio vascular actions of the phytoconstituents of the T. arjuna standardized extract (TASE). Twenty-one phytochemicals (ligands) were chosen from Arjuna and their binding affinities against eight proteins serving cardiovascular functions (target proteins) were investigated. Autodock Vina was used to carry out the molecular docking studies. Potential efficacy in humans was assessed on the basis of ADMET properties and Lipinski’s Rule of 5. We found that arjunic acid, arjungenin, arjunetin, arjunglucoside1, chrysin, kaempferol, luteolin, rhamnetin and taxifolin demonstrated good docking scores and bioactivity.

The commercial Penaeid shrimp Fenneropenaeus indicus H. Milne-Edwards, 1837, Parapenaeopsis stylifera H. Milne-Edwards, 1837 and Solenocera crassicornis H. Milne-Edwards, 1837 were collected to estimate phylogenetic relationships and taxonomic status amongst other members of Family Penaeidae from Fishing Area 51. The present results suggest that Fenneropenaeus indicus, Parapenaeopsis stylifera and Solenocera crassicornis from different locations or countries from Fishing Area 51 belong to the same genetic population. This study revealed the identification of shrimp species based on the molecular approach using mitochondrial COI gene marker. Sequence of Penaeid shrimps, Fenneropenaeus indicus (MK488093), Parapenaeopsis stylifera (MH724294) and Solenocera crassicornis (MK511444) from Mumbai, western coast of Maharashtra were published in NCBI. This result will be useful for obtaining the intraspecific and interspecific genetic distance, genetic biodiversity of the population structure and for the conservation and management of these resources. P. stylifera and S. crassicornis shows close relation with each other and F. indicus form different clade.