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Antileishmanial Evaluation of Bark Methanolic Extract of Acacia nilotica: In Vitro and In Silico Studies.

ABSTRACT: Acacia nilotica (A. nilotica) is an important medicinal plant, found in Africa, the Middle East, and the Indian subcontinent. Every part of the plant possesses a wide array of biologically active and therapeutically important compounds. We reported the antileishmanial activity of A. nilotica bark methanolic extract through in vitro antileishmanial assays and dissected the mechanism of its action through in silico studies. Bark methanolic extract exhibited antipromastigote and antiamastigote potential in a time and dose-dependent manner with IC₅₀ values of 19.6 ± 0.9037 and 77.52 ± 5.167 μg/mL, respectively. It showed cytotoxicity on THP-1-derived human macrophages at very high dose with a CC₅₀ value of 432.7 ± 7.71 μg/mL. The major constituents identified by gas chromatography-mass spectrometry (GC-MS) analysis, 13-docosenoic acid, lupeol, 9,12-octadecadienoic acid, and 6-octadecanoic acid, showed effective binding with the potential drug targets of Leishmania donovani (L. donovani) including sterol 24-c-methyltransferase, trypanothione reductase, pteridine reductase, and adenine phosphoribosyltransferase, suggesting the possible mechanism of its antileishmanial action. Pharmacokinetic studies on major phytoconstituents analyzed by GC-MS supported their use as safe antileishmanial drug candidates. This study proved the antileishmanial potential of bark methanolic extract A. nilotica and its mechanism of action through the inhibition of potential drug targets of L. donovani.

SUBMITTER: Ali R

PROVIDER: S-EPMC8015128 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The resistance of cancer and Helicobacter pylori to several drugs reflects a worldwide problem, and it has been the intention of numerous researchers to overcome this problem. Thus, in this study, Acacia nilotica fruits were subjected to HPLC analysis to detect their phenolic compounds and flavonoids. Moreover, A. nilotica's anti-H. pylori activity and its inhibitory activity against human hepatocellular carcinoma (HepG-2 cells) were reported. Various compounds with different concentrations, such as ferulic acid (5451.04 µg/mL), chlorogenic acid (4572.26 µg/mL), quercetin (3733.37 µg/mL), rutin (2393.13 µg/mL), gallic acid (2116.77 µg/mL), cinnamic acid (69.72 µg/mL), hesperetin (121.39 µg/mL) and methyl gallate (140.45 µg/mL), were detected. Strong anti-H. pylori activity at 31 mm was reported, compared to the positive control of the 21.67 mm inhibition zone. Moreover, the MIC and MBC were 7.8 µg/mL and 15.62 µg/mL, respectively, while the MIC and MBC of the positive control were 31.25 µg/mL. The concentration of MBC at 25%, 50% and 75% reflected H. pylori's anti-biofilm activity of 70.38%, 82.29% and 94.22%, respectively. Good antioxidant properties of the A. nilotica flower extract were documented at 15.63, 62.50, 250 and 1000 µg/mL, causing the DPPH scavenging percentages of 42.3%, 52.6%, 65.5% and 80.6%, respectively, with a IC50 of 36.74 µg/mL. HepG-2 cell proliferation was inhibited (91.26%) using 500 µg/mL of flower extract with an IC50 of 176.15 µg/mL, compared to an IC50 of 395.30 µg/mL used against human normal melanocytes. Molecular docking was applied to investigate ferulic acid with the H. pylori (4HI0) crystal structure to determine the best binding mode that interacted most energetically with the binding sites. Molecular docking indicated that ferulic acid was a proper inhibitor for the 4HI0 protein enzyme of H. pylori. A low energy score (-5.58 Kcal/mol) was recorded as a result of the interaction of ferulic acid with the residue's SER 139 active site caused by the O 29 atom, which was important for its antibacterial activity.

Project description:Acacia nilotica (synonym: Vachellia nilotica (L.) P.J.H.Hurter and Mabb.) is considered an important plant of the family Fabaceae that is used in traditional medicine in many countries all over the world. In this work, the antiviral potentialities of the chemically characterized essential oils (EOs) obtained from the bark and fruits of A. nilotica were assessed in vitro against HAV, HSV1, and HSV2. Additionally, the in silico evaluation of the main compounds in both EOs was carried out against the two proteins, 3C protease of HAV and thymidine kinase (TK) of HSV. The chemical profiling of the bark EOs revealed the identification of 32 compounds with an abundance of di- (54.60%) and sesquiterpenes (39.81%). Stachene (48.34%), caryophyllene oxide (19.11%), and spathulenol (4.74%) represented the main identified constituents of bark EO. However, 26 components from fruit EO were assigned, with the majority of mono- (63.32%) and sesquiterpenes (34.91%), where trans-caryophyllene (36.95%), Z-anethole (22.87%), and γ-terpinene (7.35%) represented the majors. The maximum non-toxic concentration (MNTC) of the bark and fruits EOs was found at 500 and 1000 µg/mL, respectively. Using the MTT assay, the bark EO exhibited moderate antiviral activity with effects of 47.26% and 35.98% and a selectivity index (SI) of 2.3 and 1.6 against HAV and HSV1, respectively. However, weak activity was observed via the fruits EO with respective SI values of 3.8, 5.7, and 1.6 against HAV, HSV1, and HSV2. The in silico results exhibited that caryophyllene oxide and spathulenol (the main bark EO constituents) showed the best affinities (ΔG = -5.62, -5.33, -6.90, and -6.76 kcal/mol) for 3C protease and TK, respectively. While caryophyllene (the major fruit EO component) revealed promising binding capabilities against both proteins (ΔG = -5.31, -6.58 kcal/mol, respectively). The molecular dynamics simulation results revealed that caryophyllene oxide has the most positive van der Waals energy interaction with 3C protease and TK with significant binding free energies. Although these findings supported the antiviral potentialities of the EOs, especially bark EO, the in vivo assessment should be tested in the intraoral examination for these EOs and/or their main constituents.

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Antileishmanial Evaluation of Bark Methanolic Extract of Acacia nilotica: In Vitro and In Silico Studies.

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