Nephthea sp. inhibits biofilm, DNA gyrase, HSP90, and DHFR: in vitro, in silico, and pharmacokinetics studies

Nevine H Hassan; Seham S El-Hawary; Mahmoud Emam; Nesreen A Safwat; Mohamed A Rabeh; Usama Ramadan Abdelmohsen; Nabil M Selim

doi:10.1080/14786419.2022.2156998

Nephthea sp. inhibits biofilm, DNA gyrase, HSP90, and DHFR: in vitro, in silico, and pharmacokinetics studies

Nat Prod Res. 2023 Nov-Dec;37(22):3896-3901. doi: 10.1080/14786419.2022.2156998. Epub 2022 Dec 15.

Authors

Nevine H Hassan¹, Seham S El-Hawary², Mahmoud Emam³, Nesreen A Safwat⁴, Mohamed A Rabeh^{2

5}, Usama Ramadan Abdelmohsen^{6

7}, Nabil M Selim²

Affiliations

¹ Pharmacognosy Department, Faculty of Pharmacy, Modern University for Technology and Information, Cairo, Egypt.
² Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Giza, Egypt.
³ Phytochemistry and Plant Systematics Department, National Research Centre, Cairo, Egypt.
⁴ Microbiology and Immunology Department, Faculty of Pharmacy, Modern University for Technology and Information, Cairo, Egypt.
⁵ Pharmacognosy Department, College of Pharmacy, King Khalid University, Abha, Saudi Arabia.
⁶ Pharmacognosy Department, Faculty of Pharmacy, Minia University, Minia, Egypt.
⁷ Pharmacognosy Department, Faculty of Pharmacy, Deraya University, New Minia, Egypt.

PMID: 36519250
DOI: 10.1080/14786419.2022.2156998

Abstract

This study attempts to identify and assess a novel marine-derived antibiofilm agent. The antibacterial activity of n-hexane, dichloromethane, ethyl acetate, and butanol fractions from the crude extract of soft coral Nephthea sp. was evaluated against six microorganisms.Ethyl acetate fraction considered the most effective one against Bacillus subtilis, Escherichia coli, and Candida, investigated potential biofilm inhibition against the tested strains. Seventeen secondary metabolites were identified using (UPLC-Q/TOF-MS) responsible for these biological activities of the active fraction. Additionally, a molecular docking study showed free binding energy of -7.5 kcal/mol; Azamial A had the highest binding affinity for the DNA gyrase enzyme, while Sinularectin had -8.3 and -7.6 kcal/mol for the DHFR and HSP90 enzymes, respectively. Moreover, pharmacokinetics and (ADME) studies for Azamial A and Sinularectin were performed. Finally, results were confirmed by the in vitro enzymatic inhibitory effect of ethyl acetate fraction suggested in the in-silico study.

Keywords: ADME; Antibiofilm; Docking study; Nephthea sp.; UPLC-Q/TOF-MS; antimicrobial.