Investigating Drug Properties Of Bioactive Compounds Of Cymbopogon Citratus By Absorption, Distribution, Metabolism, Excretion/Toxicity And Molecular Docking Analysis Against Apolipoprotein N-Acyl Transferase

Delivering a potential drug is a predominant challenge in medicinal chemistry.in this study, bio organic compounds of Cymbopogon citratus was screened by analysing physiochemical properties like solubility, permeability, efficacy, toxicity, and metabolic stability. The optimization of drug potential against virulent protein was calculated by using docking algorithm Autodock 4.2.3. Structure based ligand docking reveals that the compounds having better inhibition potential against virulent enzymes with insoluble and impermeable activities. The organic compounds of Cymbopogon citratus were screened using Lipinski rule of five and ADME/T prediction for drug likeliness. The structure based ligand docking was done between bioactive compounds of plant and virulent protein that cause diseases. The interaction was visualized using Discovery studio and was studies. The molecular docking of bioactive compounds resulted in better inhibition potential with controlled lipophilicity level, without causing toxicity that harms the natural habitat of humans. The compounds, 1,3,4-trimethyl -3cyclohexene-1-carboxaldehyde exhibit binding energy -4.70 Kcal/mol followed by β-myrcene – 4.35 Kcal/mol and Geraniol -4.35 Kcal/mol. Hence, structure based ligand docking and in silico ADME/T studies revealed that the compounds have better inhibition potential against Apolipoprotein by improving the prediction of drug compounds.

A Structure Based Molecular Docking Of Acacia Catechu Againstcontractile Protein Plasmodium Falciparum – A Malarial Disease

The bioactive compounds of Acacia catechu using Gas Chromatography Mass Spectroscopy and the inhibitory activity against contractile protein Plasmodium falciparum against protozoan disease were studied. This research mainly focuses on finding of novel drug screening against malarial enzyme. The compounds of Acacia catechu are screened using Lipinski rule of five with ADMET properties in which the character as well as behaviour of the drug compound is known. The compounds were checked for its dosage level in human and rat as well as distribution properties in blood brain barrier and central neuro system. The compounds 9,12,15- Octadecatrienoic acid has higher affinity with -7.95 Kcal/mol followed by Pthalic acid, butyl 2- pentyl ester -7.35 Kcal/mol and Furo[2,3-d] Pyrimidine-4,6 [5H,7H]-dion -6.24 Kcal/mol were docked using Autodock software. the compound 9,12,15- Octadecatrienoic acid, Pthalic acid butyl 2- pentyl ester, Furo[2,3-d] Pyrimidine-4,6 [5H,7H]-dion has higher affinity such as -7.95 Kcal/mol , -7.35 Kcal/mol and -6.24 Kcal/mol respectively. Thus this research proves that the drug compounds of Acacia catechu have novel therapeutic drug activity against virulent enzymes.

A Structure Based Drug Designing Of Bioactive Compounds Of Gracilaria Edulis Against Virulent Bacterial Enzyme Aureolysin

The bioactive compounds of Gracilaria edulis were determined by using Gas Chromatography Mass spectroscopy. The drug compounds were screened for analyzing the inhibition potential against the virulent bacterial enzyme. In this research, the protein responsible for bacterial infection was docked against the drug compounds of Gracilaria edulis. The data of the virulent enzymes are studied and retrieved from PDB. The bioactive compounds were screened by Lipinski rule of five and ADMET properties. Using Autodock 4.2.6 the molecular docking analysis were done against virulent enzymes and was visualized by discovery studio 3.1. The bioactive compound eugenol with binding energy -4.42 Kcal/mol followed by 2 Heptene, 2,4,4,6 tetramethyl -3.89 Kcal/mol and 1, 2-Propanediol 2.77 Kcal/mol. The hydrogen and vanderwaals interaction of amino acids were studied. This research work mainly focuses on targeting the virulent enzymes that can reduce clinical costs by designing novel drug.