Characterization of Vancomycin Resistant Enterococci and Drug Ligand Interaction between vanA of E. faecalis with the Bio-Compounds from Aegles marmelos.

IF 1.2 Q3 INTEGRATIVE & COMPLEMENTARY MEDICINE

Journal of Pharmacopuncture Pub Date : 2023-09-30 DOI:10.3831/KPI.2023.26.3.247

Jayavarsha V, Smiline Girija A S, Shoba Gunasekaran, Vijayashree Priyadharsini J

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Abstract

Objectives Enterococcus faecalis is a gram positive diplococci, highly versatile and a normal commensal of the gut microbiome. Resistance to vancomycin is a serious issue in various health-care setting exhibited by vancomycin resistant Enterococci (VRE) due to the alteration in the peptidoglycan synthesis pathway. This study is thus aimed to detect the VRE from the patients with root caries from the clinical isolates of E. faecalis and to evaluate the in-silico interactions between vanA and the Aegles marmelos bio-compounds. Methods E. faecalis was phenotypically characterized from 20 root caries samples and the frequency of vanA and vanB genes was detected by polymerase chain reaction (PCR). Further crude methanolic extracts from the dried leaves of A. marmelos was assessed for its antimicrobial activity. This is followed by the selection of five A. marmelos bio-compounds for the computational approach towards the drug ligand interactions. Results 12 strains (60%) of E. faecalis was identified from the root caries samples and vanA was detected from two strains (16%). Both the stains showed the presence of vanA and none of the strains possessed vanB. Crude extract of A. marmelos showed promising antibacterial activity against the VRE strains. In-silico analysis of the A. marmelos bio-compounds revealed Imperatonin as the best compound with high docking energy (–8.11) and hydrogen bonds with < 140 TPSA (Topological polar surface area) and zero violations. Conclusion The present study records the VRE strains among the root caries with imperatorin from A. marmelos as a promising drug candidate. However the study requires further experimentation and validation.

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耐万古霉素肠球菌的特性及粪大肠杆菌vanA和土拨鼠生物化合物的配体相互作用。

目的：粪肠球菌是一种革兰氏阳性双球菌，用途广泛，是肠道微生物组的正常共生菌。由于肽聚糖合成途径的改变，万古霉素耐药性肠球菌（VRE）在各种医疗环境中表现出对万古霉素的耐药性是一个严重的问题。因此，本研究旨在从粪肠球菌临床分离株中检测根龋患者的VRE，并评估vanA和Aegles marmelos生物复合物之间的计算机相互作用。方法：从20个根龋样本中对粪肠球菌进行表型特征分析，并通过聚合酶链反应（PCR）检测vanA和vanB基因的频率。对来自A.marmelos干叶的进一步粗甲醇提取物的抗微生物活性进行了评估。随后选择了五种A.marmelos生物化合物，用于药物-配体相互作用的计算方法。结果：从根龋标本中检出12株（60%）粪肠球菌，从2株（16%）中检出vanA。两个菌株都显示出vanA的存在，并且没有一个菌株具有vanB。柚子粗提物对VRE菌株具有良好的抗菌活性。对A.marmelos生物化合物的计算机分析表明，Imperatonin是最好的化合物，具有高对接能（-8.11）和<140 TPSA（拓扑极性表面积）的氢键，并且零侵犯。结论：本研究记录了根龋中的VRE菌株，其中马齿苋的欧前胡素是一种有前景的候选药物。然而，这项研究还需要进一步的实验和验证。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Pharmacopuncture INTEGRATIVE & COMPLEMENTARY MEDICINE-

CiteScore

2.10

自引率

7.10%

发文量

审稿时长

10 weeks

期刊介绍： The Journal of Pharmacopuncture covers a wide range of basic and clinical science research relevant to all aspects of the biotechnology of integrated approaches using both pharmacology and acupuncture therapeutics, including research involving pharmacology, acupuncture studies and pharmacopuncture studies. The subjects are mainly divided into three categories: pharmacology (applied phytomedicine, plant sciences, pharmacology, toxicology, medicinal plants, traditional medicines, herbal medicine, Sasang constitutional medicine, herbal formulae, foods, agricultural technologies, naturopathy, etc.), acupuncture (acupressure, electroacupuncture, laser acupuncture, moxibustion, cupping, etc.), and pharmacopuncture (aqua-acupuncture, meridian pharmacopuncture, eight-principles pharmacopuncture, animal-based pharmacopuncture, mountain ginseng pharmacopuncture, bee venom therapy, needle embedding therapy, implant therapy, etc.). Other categories include chuna treatment, veterinary acupuncture and related animal studies, alternative medicines for treating cancer and cancer-related symptoms, etc. Broader topical coverage on the effects of acupuncture, the medical plants used in traditional and alternative medicine, pharmacological action and other related modalities, such as anthroposophy, homeopathy, ayurveda, bioelectromagnetic therapy, chiropractic, neural therapy and meditation, can be considered to be within the journal’s scope if based on acupoints and meridians. Submissions of original articles, review articles, systematic reviews, case reports, brief reports, opinions, commentaries, medical lectures, letters to the editor, photo-essays, technical notes, and book reviews are encouraged. Providing free access to the full text of all current and archived articles on its website (www.journal.ac), also searchable through a Google Scholar search.