Current computer-aided drug design · 2021
Molecular Docking and In vitro Analysis of Fagonia Cretica and Berberis Lyceum Extracts Against Brucella Melitensis.
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Muhammad Ijaz, Niaz Sadaf, Gul E Nayab, Hussain Anwar, Ahmad Saghir, Rahman Noor, Khan Haroon, Ali Abid
Аннотация
BACKGROUND: Brucellosis is an economically important zoonotic disease caused by the Gram-negative bacteria belonging to the genus Brucella. Medicinal plants are well known for a wide variety of potential antimicrobial agents that can be used as antimicrobial drugs.
METHODS: In the present study, crude ethanolic and methanolic extracts of local plants (Berberis lyceum and Fagonia cretica) were tested in vitro against Brucella melitensis via a well diffusion method for their antibacterial activity. In the in silico study, phytochemicals previously identified in the selected plants were docked with a homology model of the cytotoxic factor malate synthase G (MSG) highly conserved among Brucella spp., in Molecular Operating Environment (MOE) to predict a potential drug against B. melitensis. A molecular dynamic simulation was performed to predict the stability of MSG through MOE.
RESULTS: Ethanolic crude extracts of B. lyceum showed maximum zone of inhibition (32.5 mm) followed by methanolic extracts (30 mm), while ethanolic extracts of F. cretica showed zone of inhibition (29 mm) followed by methanolic extracts (27.5 mm). In silico screening predicted phytic acid as the most potent inhibitor followed by jehlumine, barbamine, oxyberberine and sindamine.
CONCLUSION: The synergistic utilization of phytochemicals derived from B. lyceum may potentially provide protection against B. melitensis.
METHODS: In the present study, crude ethanolic and methanolic extracts of local plants (Berberis lyceum and Fagonia cretica) were tested in vitro against Brucella melitensis via a well diffusion method for their antibacterial activity. In the in silico study, phytochemicals previously identified in the selected plants were docked with a homology model of the cytotoxic factor malate synthase G (MSG) highly conserved among Brucella spp., in Molecular Operating Environment (MOE) to predict a potential drug against B. melitensis. A molecular dynamic simulation was performed to predict the stability of MSG through MOE.
RESULTS: Ethanolic crude extracts of B. lyceum showed maximum zone of inhibition (32.5 mm) followed by methanolic extracts (30 mm), while ethanolic extracts of F. cretica showed zone of inhibition (29 mm) followed by methanolic extracts (27.5 mm). In silico screening predicted phytic acid as the most potent inhibitor followed by jehlumine, barbamine, oxyberberine and sindamine.
CONCLUSION: The synergistic utilization of phytochemicals derived from B. lyceum may potentially provide protection against B. melitensis.