The Search for Herbal Antibiotics: An In-Silico Investigation of Antibacterial Phytochemicals

Abstract

Recently, the emergence and spread of pathogenic bacterial resistance to many antibiotics (multidrug-resistant strains) have been increasing throughout the world. This phenomenon is of great concern and there is a need to find alternative chemotherapeutic agents to combat these antibiotic-resistant microorganisms. Higher plants may serve as a resource for new antimicrobials to replace or augment current therapeutic options. In this work, we have carried out a molecular docking study of a total of 561 antibacterial phytochemicals listed in the Dictionary of Natural Products, including 77 alkaloids (17 indole alkaloids, 27 isoquinoline alkaloids, 4 steroidal alkaloids, and 28 miscellaneous alkaloids), 99 terpenoids (5 monoterpenoids, 31 sesquiterpenoids, 52 diterpenoids, and 11 triterpenoids), 309 polyphenolics (87 flavonoids, 25 chalcones, 41 isoflavonoids, 5 neoflavonoids, 12 pterocarpans, 10 chromones, 7 condensed tannins, 11 coumarins, 30 stilbenoids, 2 lignans, 5 phenylpropanoids, 13 xanthones, 5 hydrolyzable tannins, and 56 miscellaneous phenolics), 30 quinones, and 46 miscellaneous phytochemicals, with six bacterial protein targets (peptide deformylase, DNA gyrase/topoisomerase IV, UDP-galactose mutase, protein tyrosine phosphatase, cytochrome P450 CYP121, and NAD+-dependent DNA ligase). In addition, 35 known inhibitors were docked with their respective targets for comparison purposes. Prenylated polyphenolics showed the best docking profiles, while terpenoids had the poorest. The most susceptible protein targets were peptide deformylases and NAD+-dependent DNA ligases.

Antibacterial activity of <i> Piper betle </i> extracts on <i> Helicobacter pylori </i> and identification of potential compounds

“…There were 8 peaks eluated at the corresponding time of minute 2, 5, 12.5, 13.2, 15.5, 18.5, 20.5 and 23 (Figure 3a), which were analyzed on MS. MS of TK12 fraction at 13.2 min indicated the occurrence of 5 pairs of compounds with 16 Da intervals in molecular mass. These compounds, including quercetrin, MW of 448; calodenin, MW of 524; vitexin, MW of 434; plicatipyrone, MW of 418, were previously extracted from other plants with strong antibacterial activity, and also included in the list of compounds from P. betle leaf (Pradhan et al, 2013;Snow et al, 2016;Ghosh et al, 2014;Tang et al, 2003). Yet, none of those compounds has investigated their anti-H. pylori activity.…”

The search for peptide deformylase inhibitor from Indonesian Medicinal Plant Database: an in-silico investigation

“…Today's era has witnessed a rising incidence of resistance to the existing medicines of human infections. Several examples include Staphylococcus aureus resistance against methicillin, Enterococcus resistance against vancomycin, multidrug-resistant Mycobacterium tuberculosis, and Streptococcus pneumoniae resistance against penicillin [1,2]. The overuse of antibiotics contributes to the emerging resistance, and as a result, infectious diseases become one of the main causes of death worldwide.…”

Evaluation of Antioxidant and Antimicrobial Activity of Some Plants Collected from Malaysia

“…Plants are believed to produce bioactive compounds in order to protect themselves from microbial invasion. The presence of phytochemicals especially secondary metabolites such as alkaloids, tannins, saponins, flavonoids, sterols, terpenoids are deemed to be the main supporting factor of the antimicrobial activity of the plant against invading pathogens [6][7][8][9][10][11][12][13] . Though the ancient system of medicine gives knowledge about treatment of various diseases using medicinal plants, only the in-vitro and in-vivo analyses of these herbal plants could possibly explain and describe the effect of bioactive compounds against the causing microbes.…”