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Artemisia herba-alba sesquiterpenes: in silico inhibition in the ATP-binding pocket.

ABSTRACT: To identify antimicrobial leads for medical applications, metabolites from the aerial part of Artemisia herba-alba were extracted and chromatographically purified. Two new sesquiterpenes, 1β,8α-dihydroxyeudesm-4-en-6β,7α,11βH-12,6-olide (1) and 1β,6α,8α-trihydroxy, 11α-methyl-eudesma-4(15)-en-13-propanoate (2) along with a known eudesmanolide 11-epi-artapshin (3) were identified. Structures were determined by spectroscopic methods including 1D- and 2D-NMR as well as mass spectroscopy. Compound 3 inhibited Gram-positive bacteria Bacillus subtilis, Lactobacillus cereus and Staphylococcus aureus and exhibited antifungal activity against the pathogenic fungus F. solani. The mode-of-action of these antimicrobial sesquiterpenes as bacterial type II DNA topoisomerase and/or DNA gyrase B inhibitors were examined via in silico studies. Such molecular-docking studies were also employed to examine antifungal activity against an N-myristoyl transferase (NMT) target. Compound 3 had the greatest gyrase B binding affinity in the ATP-binding pocket and was found to possess an inhibitory action against non-invasive micro-test technology (NMT).

SUBMITTER: Mohamed TA

PROVIDER: S-EPMC10301712 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature

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Artemisia herba-alba sesquiterpenes: in silico inhibition in the ATP-binding pocket.

Mohamed Tarik A TA Abd El-Razek Mohamed H MH Saleh Ibrahim A IA Ali Sherin K SK Abd El Aty Abeer A AA Paré Paul W PW Hegazy Mohamed-Elamir F MF

RSC advances 20230628 28

To identify antimicrobial leads for medical applications, metabolites from the aerial part of Artemisia herba-alba were extracted and chromatographically purified. Two new sesquiterpenes, 1β,8α-dihydroxyeudesm-4-en-6β,7α,11βH-12,6-olide (1) and 1β,6α,8α-trihydroxy, 11α-methyl-eudesma-4(15)-en-13-propanoate (2) along with a known eudesmanolide 11-epi-artapshin (3) were identified. Structures were determined by spectroscopic methods including 1D- and 2D-NMR as well as mass spectrosco ...[more]

PMID: 37388153

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Project description:Recently, pharmaceutical scientists' interest has increased to find novel pharmaceutical natural substances with potent antioxidant capacity and very low side effects to be used safely in preventive medicine. One of the most common types of diseases with a large spread globally is cardiovascular diseases, which cause a high rate of deaths annually. The present study evaluated the use of Artemisia herba alba leaves' extract (AHALE) and AHALE zinc oxide nanoparticles (AHALE-ZnONPs) against isoproterenol (ISO) inducing myocardial infarction (MI) in male rats. Several groups of Wistar male rats fed a high-fat diet (HFD) were pretreated with several doses of AHALE or AHALE-ZnONPs for one month followed by exposure to ISO for two days. After treatment, samples of the rats' heart tissues and blood were collected for several molecular biological and biochemical analyses. Heart enzymes, antioxidant enzymes, lipid peroxidation compounds, lipid markers, activities, ROS generation, apoptosis, DNA damage and expression of lipid metabolism genes were analyzed in rats pretreated with AHALE or AHALE-ZnONPs followed by exposure to ISO. The results showed an increase in the levels of AST, ALT, LDH, CK, CK-MB, and cTnT (heart markers), elevation in TG, TC, and LDL levels (lipid profile markers), levels of TBARS and LOOH (lipid peroxidation products), ROS generation, DNA damage, apoptosis, and upregulation of PPAR-α, ADD1, FASN, and ACC genes in animals exposed to ISO in comparison with the control animals. Moreover, a decrease in antioxidant enzyme activities, including GPx, GRx, and GST, was observed in animals exposed to ISO in comparison with control rats. In male rats pretreated with AHALE or AHALE-ZnONPs followed by exposure to ISO, the oxidative stress induced by ISO was prevented. The results suggest that Artemisia extract could be considered for use as one of the natural compounds for prevention of atherosclerosis and heart diseases due to its high antioxidant and hypolipidemic activities. The reduced oxidative stress of Artemisia extract may be a result of the existence of flavonoids and phenolic substances.

Project description:The study of bioactive molecules of natural origin is a focus of current research. Thymus algeriensis and Artemisia herba-alba are two medicinal plants widely used by the Moroccan population in the traditional treatment of several pathologies linked to inflammation. This study aimed to evaluate the single and combined antioxidant, anti-inflammatory and analgesic effects of the essential oils extracted from these two medicinal plants, and also their potential toxicity. Essential oils were extracted using hydro-distillation in a Clevenger-type apparatus. The antioxidant activity was evaluated by two methods: the scavenging of the free radical DPPH, and the reduction in iron. Anti-inflammatory activity was evaluated by evaluating the edema development induced by carrageenan injecting, while the analgesic power was evaluated according to the number of abdominal contortions induced by the intraperitoneal injection of acetic acid (0.7%). The acute oral toxicity was performed to assess the potential toxicity of the studied EOs, followed by an analysis of the blood biochemical parameters. The results of the two antioxidant tests indicated that our extract mixture exhibits good iron reduction capacity and very interesting DPPH free radical scavenging power, with an IC50 of around 4.38 ± 0.98 μg/mL higher than that of the benchmark antioxidant, BHT. The anti-inflammatory test demonstrated that the mixture administered orally at a dose of 150 mg/kg has a better activity, exceeding that of 1% Diclofenac, with a percentage of maximum inhibition of the edema of 89.99 ± 4.08. The number of cramps in the mice treated with the mixture at a dose of 150 mg/kg is significantly lower (29.80 ± 1.92) than those of the group treated with Tramadol (42.00 ± 2.70), respectively. The toxicity results show no signs of toxicity with an LD50 greater than 150 mg/Kg. These interesting results show that the two plants' EOs had an important anti-inflammatory, analgesic, and antioxidant activity, and also a powerful synergistic effect, which encourages further in-depth investigations on their pharmacological proprieties.

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Artemisia herba-alba sesquiterpenes: in silico inhibition in the ATP-binding pocket.

Publications

<i>Artemisia herba-alba</i> sesquiterpenes: <i>in silico</i> inhibition in the ATP-binding pocket.

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