Cytotoxic, antioxidant, antibacterial activity of phytochemicals from Phragmanthera austroarabica.

The cytotoxic, antioxidant, anticancer, and antibacterial properties of ethanolic extracts from Phragmanthera austroarabica is of interest. Plants of P. austroarabica were gathered from the southern Saudi Arabian region of Albaha. P. austroarabica extract was assessed using DPPH (2, 2-diphenyl-1-picrylhydrazyl). The German Collection of Microorganisms and Cell Cultures (DSMZ) cancer cell lines used in this investigation. The cytotoxic activity of P. austroarabica extract was explored against MCF-7 breast and A549 lung cancer cell lines, along with doxorubicin as a positive control. In both treated cells, P. austroarabica showed a remarkable activity via suppressing the cell's survival. In terms of IC50 (concentration equivalent to a survival rate of 50%), MCF-7 breast cancer cells were more sensitive to P. austroarabica extract.) DPPH colorimetric assay was employed to assess the antioxidant properties of P. austroarabica extract, the antioxidant activity was increased along with increment of extract concentrations. The leaves aqueous extract of P. austroarabica inhibited the growth of S. aureus by 6.3±0.12 mm and 24±0.43 mm and 15±0.56 mm respectively for seed, leaf and stem at concentrations 50 µl. However, the same concentrations inhibited the growth of E. coli by 25±0.75, 0.00 mm and 24±0.18 mm, following the same order. Different superscript letters indicate means that are significantly different at level (p<0.05). Minimal inhibitory concentrations (MIC) of P. austroarabica ethanolic extracts against the tested microorganisms were 1.5, 1.6 and 1.5, respectively for seed, leaf and stem against Staph. Aureus and were 1.2, 0.00 and 1.2, respectively for seed, leaf and stem against E. coli.

Unearthing phytochemicals as natural inhibitors for pantothenate synthetase in Mycobacterium tuberculosis: A computational approach.

Pantothenate synthetase protein plays a pivotal role in the biosynthesis of coenzyme A (CoA), which is a crucial molecule involved in a number of cellular processes including the metabolism of fatty acid, energy production, and the synthesis of various biomolecules, which is necessary for the survival of Mycobacterium tuberculosis (Mtb). Therefore, inhibiting this protein could disrupt CoA synthesis, leading to the impairment of vital metabolic processes within the bacterium, ultimately inhibiting its growth and survival. This study employed molecular docking, structure-based virtual screening, and molecular dynamics (MD) simulation to identify promising phytochemical compounds targeting pantothenate synthetase for tuberculosis (TB) treatment. Among 239 compounds, the top three (rutin, sesamin, and catechin gallate) were selected, with binding energy values ranging from -11 to -10.3 kcal/mol, and the selected complexes showed RMSD (<3 Å) for 100 ns MD simulation time. Furthermore, molecular mechanics generalized Born surface area (MM/GBSA) binding free energy calculations affirmed the stability of these three selected phytochemicals with binding energy ranges from -82.24 ± 9.35 to -66.83 ± 4.5 kcal/mol. Hence, these identified natural plant-derived compounds as potential inhibitors of pantothenate synthetase could be used to inhibit TB infection in humans.