Thiophenes-Naturally Occurring Plant Metabolites: Biological Activities and In Silico Evaluation of Their Potential as Cathepsin D Inhibitors.
Sabrin Ragab Mohamed IbrahimAbdelsattar Mansour Omar EbeidAlaa A BagalagelReem M DiriAhmad O NoorDiena M AlmasriShaimaa G A MohamedGamal A MohamedPublished in: Plants (Basel, Switzerland) (2022)
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.
Keyphrases
- molecular docking
- artificial intelligence
- molecular dynamics
- big data
- ms ms
- anti inflammatory
- machine learning
- molecular dynamics simulations
- deep learning
- density functional theory
- oxidative stress
- staphylococcus aureus
- optical coherence tomography
- electronic health record
- adverse drug
- randomized controlled trial
- emergency department
- magnetic resonance imaging
- computed tomography
- aedes aegypti
- drug induced
- systematic review
- case control
- zika virus
- binding protein
- meta analyses