COMPUTATIONAL ANALYSIS OF NARINGENIN AS AN ANTIDEPRESSANT

Objective: This works aims at analyzing the potential of Naringenin (NAR) as an antidepressant drug by computational methods. Methods: The database Protein Data Bank and PubChem were used to retrieve the three-dimensional structures of the protein and the compound. The software Discovery Studio was used to study the interactions between the protein and the ligand. Results: NAR, one of the flavanone, which has strong anti-inflammatory and antioxidant activities, is studied for its antidepressant and neuroprotective effects through in silico approach. Interaction study and pharmacophore analysis using Discovery Studio show that the molecule NAR interacts with the protein at different sites. The interaction has a maximum dock score at position B. Conclusion: The compound NAR shows to have antidepressant quality from the computational study. The docking studies show promising result that NAR can be explored further as a potential drug

ANTIFUNGAL ACTIVITY OF ENDOPHYTIC FUNGI ISOLATED FROM LANNEA COROMANDELICA – AN INSILICO APROACH

Objective: The objective of this research was to isolate endophytic fungi from Lannea coromandelica having antifungal activity potential and to isolate the secondary metabolite from the dominant fungi and predict the probable mechanism behind its activity.Methods: The endophytic fungi were isolated from leaves of Lannea coromandelica by surface sterilization method. Then fungal biomass was extracted for intracellular metabolites by using ethyl acetate as solvent. The crude extract was filtered, and the filtrate was dried under vacuum at 40 °C. The filtrate was analysed for antifungal activity. The fungi which showed the maximum activity was identified and the metabolite present in the ethyl acetate extract was characterized and identified by GC-MS (Gas-Chromatography Mass-spectrophotometry) analysis. Further, these compounds were docked against the target protein Lanosterol 14-alpha demethylase to unravel and predict the probable mechanism behind the antifungal activity of secondary metabolite.Results: Aspergillus flavus, Aspergillus niger, Alternaria alternata and Colletotrichum gloeosporioides were isolated and identified based on their morphological features as endophytic fungi. Among the four dominant fungi, the antifungal activity of Aspergillus flavus showed the maximum activity with an inhibitory zone of 26.22 mm against Candida albicans and 16.72 mm against Malassezia pachydermis. Further, the secondary metabolite was identified by GC-MS (Gas-Chromatography Mass-spectrophotometry) () analysis and found to be Kojic Acid, Octadecanoic acid, n-Hexadecanoic Acid, diethyl Phthlate, 3-Phenyl Propionic Acid. These compounds were docked with the target protein and were able to bind at an active site similar to that of Flucanozole a known inhibitor.Conclusion: The finding of this work clearly indicates that the metabolite produced by the endophytic fungus could be used as an alternative source of antifungal agents against clinical pathogens.Keywords: Endophytic fungi, Secondary metabolite, Antifungal activit

Simulation of a dipeptide Boc-Ile-Ile-NHMe as a drug carrier

Reverse micelles are discrete nanoscale particles composed of a water core surrounded by surfactant. In this current study the the self assembling properties of the dipeptide Boc-Ile-Ile-NHMe in chloroform to form a stable micelle at various temperatures ranging from 200 to 350 Kelvin has been analysed using insilico methods. The computational analysis was carried out using the steepest descent algorithm, a minimization tool used to study the protein energy level in insilco and it was compared with the thermodynamic parameters determined experimentally. Such reverse micelles finds a vast area of application one of which is drug delivery in nanotechnology. The present dipeptide is shown to carry drugs by insilico methods.   Key words: Reverse micelles, tetra peptide, minimization, drug delivery, nanotechnology

Simulation of a dipeptide Boc-Ile-Ile-NHMe as a drug carrier

Reverse micelles are discrete nanoscale particles composed of a water core surrounded by surfactant. In this current study the the self assembling properties of the dipeptide Boc-Ile-Ile-NHMe in chloroform to form a stable micelle at various temperatures ranging from 200 to 350 Kelvin has been analysed using insilico methods. The computational analysis was carried out using the steepest descent algorithm, a minimization tool used to study the protein energy level in insilco and it was compared with the thermodynamic parameters determined experimentally. Such reverse micelles finds a vast area of application one of which is drug delivery in nanotechnology. The present dipeptide is shown to carry drugs by insilico methods.   Key words: Reverse micelles, tetra peptide, minimization, drug delivery, nanotechnology

ANTIMICROBIAL ACTIVITY OF DIETHYL PHTHALATE – AN INSILICO APPROACH

Reactive oxygen species (ROS)are produced by host phagocytes and can attack a diverse range of targets to exert antimicrobial activity, againsta broad range of pathogens. Four major ROS are recognized comprising superoxide, hydrogen peroxide, hydroxyl radical (•OH), and singletoxygen. Antioxidant enzymes such as glutathione peroxidase (GPX), superoxide dismutase and glutathione (GSH)reductase plays a crucial roleby protecting the organism from endogenous ROS diethyl phthalate is a secondary metabolite produced from endophytic fungi. Diethyl phthalate andgenerally phthalate esters have an inhibitory effect on superoxide dismutase (SOD), While comparing the results from the docking experimentsand their interactions among the three enzymes SOD have the least binding energy of −6.45 kcal and more stable with the ligand diethyl phthalateafter it has been docked, anti-oxidant function of SOD is inhibited more rather than the other two proteins GPX and GSH reductase. As a resultthere is an increase in superoxide production, which was found to exert ROS generated oxidative stress in the cytoplasm of bacterial cells, leadingto cell death.Keywords: Endophytic fungi, Diethyl phthalate, Reactive oxygen species, Antioxidant enzymes