Unveiling the anti-gout potential of terpenes isolated from Penicillium sp. supported by in silico studies

Abstract Background Genus Penicillium represents one of the most prolific fungi in terms of biosynthesis of bioactive secondary metabolites. This review aims to survey the reported terpenoids isolated from different species of genus Penicillium and virtually screen their potential as xanthine oxidoreductase (XORs) inhibitors via in silico molecular modeling studies. Results More than 140 terpenoidal compounds were included in this study and evaluated for their in silico XOR inhibitory activity. The in silico study revealed that compounds 3-hydroxy-agathic acid ( 27 ), agathic acid ( 28 ), isopenicin A ( 86 ), decaturenol A ( 108 ), chermebilaene A ( 137 ), and 6-[(2E,6E)-10,11-dihydro-11-hydroxy-farnesyl]- 5,7-dihydroxy-4-methylphthalide ( 142 ) exhibit considerable inhibition of XOR potential. Conclusion The in silico XORs inhibition screening study revealed promising candidates from the terpenoidal pool reported from different Penicillium sp ., and these candidates can be promoted for further in vitro , in vivo , and preclinical studies to validate the in silico results to support the anti-gout drug pipelines with potential natural products candidates.