Molecular Geometry Optimization of 5-(Hydroxy methyl) furan-2-carbaldehyde and 3,5-dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-One Active Phytocompounds from Ethanol Leaf Extract of Huru Crepitans and its In Vivo Antimicrobial Activities

Abstract

Geometry optimization of hydroxymeth yl furan carbaldehyde and dihydroxy methyl dihydro H pyran one active phytocompounds from the ethanol leaf extract ofHuru crepitans were studied using ArgusLab software Minimization was performed with semi empirical Austin Model AM parameterization The minimum potential energy was calculated by using geometry convergence function in ArgusLab software Surfaces were created to visualize the highest occupied molecular orbital HOMO lowest unoccupied molecular orbital LUMO and electrostatic potential mapped on electron density surface The minimum potential energy was calculated for drug receptor interaction through the geometry convergence map The minimum energy for hydroxymethyl furan carbaldehyde and dihydroxy methyl dihydro H pyran onewere au kcal mol and au kcal mol respectively At this point these two active compounds of H crepitans will be more active as an antimicrobial agent It is possible that H crepitans will interact with receptor in these conformations The antimicrobial effects of the phytochemicals in the extracts of Huru crepitans were assessed and evaluation was done against infectious micro organisms Staphylococcus aureus Proteus vulgaris Escherichia coli Klebsiella pneumonia and Candida albican The antibacterial activity of the plants was evaluated using Agar gel diffusion method and the minimal inhibitory concentration MIC was determined by broth assay method The extract was tested at varied concentrations of mg ml mg ml mg ml mg ml and mg ml on these five organisms The Mean Inhibition Zone Diameter IZD of Staphylococcus aureuswas plusmn plusmn plusmn plusmn plusmn compared to the reference drug plusmn at p lt That of Proteus vulgaris was plusmn plusmn plusmn plusmn plusmn plusmn compared to the reference drug plusmn at p lt Escherichia coli mean Inhibition Zone Diameter IZD was plusmn plusmn plusmn plusmn plusmn compared to the reference drug plusmn at p lt Klebsiella pneumonia was plusmn plusmn plusmn plusmn plusmn compared to the reference drug plusmn p lt The Mean Inhibition Zone Diameter IZD of Candida albicans was plusmn plusmn plusmn plusmn plusmn compared to the reference drug plusmn p lt The reference drug had no effect on Candida albicans This shows that phytochemicals in H crepitans bark extract are effective against bacteria and fungi therefore could be adopted for pharmacological use