Thiophenes-Naturally Occurring Plant Metabolites: Biological Activities and In Silico Evaluation of Their Potential as Cathepsin D Inhibitors

Sabrin R M Ibrahim; Abdelsattar M Omar; Alaa A Bagalagel; Reem M Diri; Ahmad O Noor; Diena M Almasri; Shaimaa G A Mohamed; Gamal A Mohamed

doi:10.3390/plants11040539

Thiophenes-Naturally Occurring Plant Metabolites: Biological Activities and In Silico Evaluation of Their Potential as Cathepsin D Inhibitors

Plants (Basel). 2022 Feb 17;11(4):539. doi: 10.3390/plants11040539.

Authors

Sabrin R M Ibrahim^{1

2}, Abdelsattar M Omar^{3

4

5}, Alaa A Bagalagel⁶, Reem M Diri⁶, Ahmad O Noor⁶, Diena M Almasri⁶, Shaimaa G A Mohamed⁷, Gamal A Mohamed⁸

Affiliations

¹ Department of Chemistry, Preparatory Year Program, Batterjee Medical College, Jeddah 21442, Saudi Arabia.
² Department of Pharmacognosy, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt.
³ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
⁴ Center for Artificial Intelligence in Precision Medicines, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
⁵ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Azhar University, Cairo 11884, Egypt.
⁶ Department of Pharmacy Practice, Faculty of Pharmacy, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
⁷ Faculty of Dentistry, British University, Suez Desert Road, Cairo 11837, Egypt.
⁸ Department of Natural Products and Alternative Medicine, Faculty of Pharmacy, King Abdulaziz University, Jeddah 21589, Saudi Arabia.

Abstract

Naturally, thiophenes represent a small family of natural metabolites featured by one to five thiophene rings. Numerous plant species belonging to the family Asteraceae commonly produce thiophenes. These metabolites possessed remarkable bioactivities, including antimicrobial, antiviral, anti-inflammatory, larvicidal, antioxidant, insecticidal, cytotoxic, and nematicidal properties. The current review provides an update over the past seven years for the reported natural thiophene derivatives, including their sources, biosynthesis, spectral data, and bioactivities since the last review published in 2015. Additionally, with the help of the SuperPred webserver, an AI (artificial intelligence) tool, the potential drug target for the compounds was predicted. In silico studies were conducted for Cathepsin D with thiophene derivatives, including ADMET (drug absorption/distribution/metabolism/excretion/and toxicity) properties prediction, molecular docking for the binding interaction, and molecular dynamics to evaluate the ligand-target interaction stability under simulated physiological conditions.

Keywords: Asteraceae; bioactivities; biosynthesis; cathepsin D; in silico studies; spectral data; thiophenes.

Publication types

Review