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.
Highlights
Heterocyclic compounds display a remarkable role in the field of bioactive metabolites search
The structures of the reported thiophenes were elucidated by various spectral tools such as 1D (1H and 13C) and 2D Nuclear magnetic resonance (NMR) techniques, homonuclear correlation spectroscopy (COSY), Heteronuclear single quantum coherence (HSQC), Heteronuclear multiple bond correlation (HMBC), and NOESY combined with other methods (UV, IR, MS, elemental analysis)
The absorption/distribution/metabolism/excretion/and toxicity (ADMET) analysis describes and determines the biological function, drug-likeness, physicochemical characters, and expected toxicity of the compounds. This is translated in terms of evaluating the usefulness of the molecules. The examined descriptors, such as drug likeness, solvent accessible surface area, dipole moment, molecular weight, hydrogen bond acceptor, and donor traits, aqueous solubility, octanol–water coefficient, number of likely metabolic reactions, brain/blood partition coefficient, human oral absorption, binding to human serum albumin, central nervous system activity, Half-maximal inhibitory concentration (IC50) value for blockage of HERG K+ channels, and number of reactive functional groups were predicted for the reported thiophene derivatives
Summary
Heterocyclic compounds display a remarkable role in the field of bioactive metabolites search. S-containing species have featured a strong electron-withdrawing nature, resistance to reduction at sulfur, stability against hydrolysis, and preference for two electrons over radical processes that make this group of compounds applicable to many drug research fields [5]. Their diverse pharmacological potential makes it the first choice for incorporation by the hybrid approach, which is present in most of the required medicines accessible in the market [5].
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