Pharmacological Evaluation of Theophylline Containing Variant Acetylene Derivatives for Antimicrobial, Antioxidant Activities and Molecular Docking Studies

Abstract

Theophylline is structurally and pharmacologically similarity to theobromine and caffeine, and is readily found in nature, being present in tea and cocoa. In our present work, we studied in vitro antimicrobial and anti-oxidant activity of ten compounds of theophylline containing acetylene by standard methods. Anti-bacterial activity was studied by agar plate method and minimum inhibitory concentration (MIC) method, anti-fungal studied by MIC method. Anti-oxidants by 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2’-azino-bis(3-ethylbenzothiazoline- 6-sulfonic acid (ABTS) and nitric oxide (NO) Scavenging activity, further docking was performed using Auto Dock software. Anti-bacterial activity was performed on ten compounds, compound 2, 4, 5, 15, and 19 showed the MIC of 9.375 μg/mL equal to standard oxytetracycline. Among the anti-fungal activity of the ten compounds, compound 2, 4, 5, 15, and 19 shows the good antifungal activity with MIC of 9.375 μg/mL. DPPH scavenging activity was studied in ten compounds with 5 concentrations from 5-25 μg/mL with ascorbic acid as a standard. Highest concentration of 25 μg/mL of ascorbic acid showed the % of inhibition 95.13 and compound 19 showed the better % of inhibition of 84.97 followed by compound 5 and compound 15. NO was estimated using Griess Illosvosy reaction were compound 19 showed the better % of inhibition of 86.57 followed by compound 2 and 5. In ABTS, compound 4 showed the better % of inhibition of 84.36 followed by compound 15 and 19. The docking studies demonstrated that the compounds 2, 4, 5, 15, and 19 exhibited good binding affinities towards target protein. Based on the present in-vitro studies we conclude that theophylline containing acetylenes compounds are the promising agents for anti-microbial and anti-oxidant. Further in-vivo studies are needed to use these compounds in any of the applications.