The Benefit of Passion Fruit as an Anti-ulcerogenic Diet: Scientific Evidence by In vitro and In silico H+/K+ATPase Inhibitory Activity Assessment.

BACKGROUND: H+/K+ ATPase a protein present in the gastric parietal cells is a better target for the prevention and treatment of gastric ulcer. Plant flavonoids have been reported to elicit anti-ulcer activity by inhibiting the proton pump as well as by antioxidant defense mechanism. METHODS: Chloroform fraction of hydro-alcoholic extract of passion fruit was screened for proton pump inhibitory assay using goat parietal cell. In-silico computational docking studies were carried out using Glide program in order to validate the inhibitory action of selected constituents. RESULTS: The flavonoid rich fruit possess a promising radical scavenging activity against DPPH. 10.41µg/mL is sufficient to inhibit 50% of ATPase enzyme activity. A synergistic activity was also achieved by the fruit with sub-effective doses of lansoprazole. Fenton's oxidation induced by H2O2 was also blunted by the fruit extract. CONCLUSION: The in-vitro and in-silico findings indicated that, passion fruit can be a good dietary supplement for the prevention and management of ulcer.

Design, synthesis and biological evaluation of 4-aminoquinoline-guanylthiourea derivatives as antimalarial agents.

Guanylthiourea (GTU) has been identified as an important antifolate antimalarial pharmacophore unit, whereas, 4-amino quinolones are already known for antimalarial activity. In the present work molecules carrying 4-aminoquinoline and GTU moiety have been designed using molecular docking analysis with PfDHFR enzyme and heme unit. The docking results indicated that the necessary interactions (Asp54 and Ile14) and docking score (-9.63 to -7.36 kcal/mmol) were comparable to WR99210 (-9.89 kcal/mol). From these results nine molecules were selected for synthesis. In vitro analysis of these synthesized compounds reveal that out of the nine molecules, eight show antimalarial activity in the range of 0.61-7.55 µM for PfD6 strain and 0.43-8.04 µM for PfW2 strain. Further, molecular dynamics simulations were performed on the most active molecule to establish comparative binding interactions of these compounds and reference ligand with Plasmodium falciparum dihydrofolate reductase (PfDHFR).