In Silico and In Vitro Screening Constituents of Eclipta alba Leaf Extract to Reveal Antimicrobial Potential

Rahul Kumar Sharma; Shabana Bibi; Hitesh Chopra; Muhammad Saad Khan; Navidha Aggarwal; Inderbir Singh; Syed Umair Ahmad; Mohammad Mehedi Hasan; Mahmoud Moustafa; Mohammed Al-Shehri; Abdulaziz Alshehri; Atul Kabra

doi:10.1155/2022/3290790

In Silico and In Vitro Screening Constituents of Eclipta alba Leaf Extract to Reveal Antimicrobial Potential

Evid Based Complement Alternat Med. 2022 Aug 17:2022:3290790. doi: 10.1155/2022/3290790. eCollection 2022.

Authors

Rahul Kumar Sharma¹, Shabana Bibi^{2

3}, Hitesh Chopra⁴, Muhammad Saad Khan⁵, Navidha Aggarwal^{6

7}, Inderbir Singh⁴, Syed Umair Ahmad⁸, Mohammad Mehedi Hasan⁹, Mahmoud Moustafa^{10

11}, Mohammed Al-Shehri¹⁰, Abdulaziz Alshehri¹², Atul Kabra¹³

Affiliations

¹ Department of Pharmacology, Amar Shaheed Baba Ajit Singh Jujhar Singh Memorial College of Pharmacy, Bela, Punjab, India.
² Department of Biosciences, ShifaTameer-e-Millat University, Islamabad, Pakistan.
³ Yunnan Herbal Laboratory, College of Ecology and Environmental Sciences, Yunnan University, Kunming 650091, China.
⁴ Chitkara College of Pharmacy, Chitkara University, Rajpura 140401, Punjab, India.
⁵ Department of Biosciences, Faculty of Sciences, COMSATS University Islamabad, Sahiwal, Pakistan.
⁶ Maharishi Markandeshwar College of Pharmacy, Maharishi Markandeshwar, Mullana, Ambala 133207, Haryana, India.
⁷ Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana, India.
⁸ Department of Bioinformatics, Hazara University Mansehra, KPK, Pakistan.
⁹ Department of Biochemistry and Molecular Biology, Faculty of Life Science, Mawlana Bhashani Science and Technology University, Tangail 1902, Bangladesh.
¹⁰ Department of Biology, College of Science, King Khalid University, 9004 Abha, Saudi Arabia.
¹¹ Department of Botany and Microbiology, Faculty of Science, South Valley University, Qena, Egypt.
¹² King Khalid University, College of Medicine, Abha, Saudi Arabia.
¹³ University Institute of Pharma Sciences, Chandigarh University, Gharuan, 140413 Mohali, Punjab, India.

Abstract

Phytochemicals have been shown to possess multiple bioactives and have been reported to showcase many medicinal effects. A similar kind of evaluation of phytoconstituents for their antimicrobial action has been reported, based on in vitro and in silico data. The goal of the research was to explore bioactive phytoconstituents of Eclipta alba leaf for antimicrobial activity. The antimicrobial activity was validated by both molecular docking and antimicrobial assay. Bioactive metabolites were identified using GC-MS. The antimicrobial and antimycobacterial activity of Eclipta alba leaves was investigated using the Kirby-Bauer well diffusion method and the rapid culture-MGIT™ DST method against a variety of human pathogens, as well as Mycobacterium tuberculosis (H37Rv) and Mycobacterium tuberculosis bacteria resistant to isoniazid and rifampicin. Eclipta alba's GC-MS studies confirmed the detection of 17 bioactive constituents. The extract demonstrates the highest antibacterial activity against Escherichia coli (sensitive), Pseudomonas aeruginosa (sensitive) and methicillin-resistant Staphylococcus aureus (MRSA), and Pseudomonas aeruginosa susceptible and MRSA (sensitive) with zone of inhibition of 27 mm, 24 mm, and 32 mm respectively. The extract showed no effect on Mycobacterium tuberculosis (H37Rv) and Mycobacterium tuberculosis bacteria resistant to isoniazid and rifampicin in antimycobacterial activity testing. Molecular docking investigation revealed that three compounds (phthalic acid, isobutyl octadecyl ester, hexadecanoic acid, 1(hydroxymethyl)1,2-ethanediylester, and 2,myristynoyl pantetheine) have generated the best results in terms of binding energies and significant interactions with key residues of target protein 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) and confirm its activity as antimicrobial inhibitors. These two-dimensional plots show significant protein-ligand binding interactions (van der Waals interactions, hydrogen bond, alkyl, and Pi-alkyl interactions). ADMET (absorption, distribution, metabolism, excretion, and toxicity) results additionally support the drug-likeness characteristics of concluded potential compounds. The experimental and computational results demonstrated that methanolic extract of Eclipta alba leaves had antimicrobial effects for specific infections due to the presence of phytochemical compounds.