Polymorphic characterization and implications on biopharmaceutics properties of potential anti‐inflammatory drug candidate eremantholide C from
            Lychnophora trichocarpha
            (Brazilian Arnica)

Inflammation is a consequence of an array of biological reactions that occur in response to pain sensation, local injury, and cell damage. A large number of studies have demonstrated that quercetin and other flavonoids show anti-inflammatory effects; thus, in the present work, we evaluated a triazine-phenol derivative (TP derivative) compound as a possible drug candidate with anti-inflammatory activity. This compound was studied as a possible anti-inflammatory drug using synthesis and characterization by Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), and mass spectrometry (MS). The derivative of melamine was evaluated for its antioxidant activity and exhibited good DPPH and FRAP antioxidant activity. Additionally, we evaluated the putative effect of the molecule on the COX-2 enzyme through molecular dynamic simulation (MDS), and the result suggested that the TP derivative is a potential anti-inflammatory agent that can interact with the COX-2 enzyme because of the high number of protein-ligand interactions observed with MDS. Finally, the study of theoretical physicochemical properties, the observation of low toxicity (hemolysis assay), and the evaluation of oral bioavailability of the TP derivative showed that it is a possible anti-inflammatory drug candidate.

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Evaluation of 3-(3-chloro-phenyl)-5-(4-pyridyl)-4,5-dihydroisoxazole as a Novel Anti-Inflammatory Drug Candidate

PLoS ONE ◽

10.1371/journal.pone.0039104 ◽

2012 ◽

Vol 7 (6) ◽

pp. e39104 ◽

Cited By ~ 7

Author(s):

Amanda Roberta Revoredo Vicentino ◽

Vitor Coutinho Carneiro ◽

Anderson de Mendonça Amarante ◽

Claudia Farias Benjamim ◽

Alcino Palermo de Aguiar ◽

...

Keyword(s):

Drug Candidate ◽

Inflammatory Drug ◽

Anti Inflammatory

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Virtual prediction of purple rice ferulic acid as anti-inflammatory of TNF-α signaling

Journal of Biological Researches ◽

10.23869/bphjbr.27.2.20221 ◽

2021 ◽

Vol 27 (2) ◽

pp. 59-66

Author(s):

Ernanin Dyah Wijayanti ◽

Anna Safitri ◽

Dian Siswanto ◽

Fatchiyah Fatchiyah

Keyword(s):

Biological Activity ◽

Ferulic Acid ◽

Inhibition Mechanism ◽

Drug Candidate ◽

Inflammatory Drug ◽

Lipinski’S Rule ◽

Discovery Studio ◽

Tnf Α ◽

Anti Inflammatory ◽

Docking Energy

Purple rice is one of the main sources of ferulic acid (FA). Some studies reported anti-inflammatory properties of FA, but the interaction of FA with TNF-α signaling has not been elucidated. TNF-α is a target for anti-inflammatory drug research due to its major role in the inflammatory process. This study aims to investigate the interaction of FA with TNF-α and TNF-α receptor (TNFR) through in silico study and evaluate the drug-like properties and biological activity of FA. The interactions among FA (CID 445858), TNF-α (2AZ5), and TNFR (1NCF) were docked by Hex 8.0.0 Cuda, then visualized by Discovery Studio 2020 and LigPlot V.1.4.5. Apigenin-7-glucuronide (AG, CID 5319484) was used as the positive control. The drug-like properties were predicted by Lipinski’s rule of five and the biological activity was analyzed by PASS online. FA showed good properties as a drug-like molecule and biological activity as an anti-inflammatory. FA also showed good interaction with TNF-α and TNFR. FA bound to TNF-α at Asn92(B), Val91(B), Leu93(B), Phe124(B), Phe124(D), and Leu93(D) residues with docking energy of -214.6 kJ/mol, and bound to TNFR at Pro16(A), Glu56(B), Cys55(B), Glu54(B) residues with docking energy of -191.1 kJ/mol. FA could inhibit TNF-α – TNFR interaction by binding to TNFR at Glu54 residue, the same inhibition mechanism to AG which bind to TNFR at Glu54 and Val90. The current study shows that FA has the potential as an anti-inflammatory of TNF-α signaling and can be developed as an oral anti-inflammatory drug candidate.

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