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Penicillium  produces a wide range of structurally diverse metabolites with significant pharmacological impacts in medicine and agriculture. For the first time, a complete metabolome of  Penicillium claviforme  ( P. claviforme ) (FBP-DNA-1205) was studied alongside pharmacological research in this study. The metabolic profile of  P. claviforme  fermented on Potato Dextrose Broth (PDB) was investigated in this work. The complete metabolomics studies of fungus were performed using GC-MS and LC-MS-QTOF techniques. An  in vitro  model was utilised to study the cytotoxic and antioxidant activities, while an  in vivo  model was employed to investigate the antinociceptive and acute toxicity activities. Molecular Operating Environment (MOE) software was used for molecular docking analysis. GC-MS study showed the presence of alkanes, fatty acids, esters, azo and alcoholic compounds. Maculosin, obtain, phalluside, quinoline, 4,4’-diaminostilbene, funaltrexamine, amobarbital, and fraxetin were among the secondary metabolites identified using the LC-MS-QTOF technique. The n-hexane fraction of  P. claviforme  displayed significant cytotoxic activity  in vitro , with an LD50 value of 92.22 µgml −1 . The antinociceptive effects  in vivo  were dose-dependent significantly ( p  &lt; .001). Interestingly, during the 72 h of investigation, no acute toxicity was demonstrated. In addition, a docking study of tentatively identified metabolites against the inflammatory enzyme (COX-2) supported the antinociceptive effect in an  in silico  model. Metabolic profile of  P. claviforme  shows the presence of biologically relevant compounds in ethyl acetate extract. In addition,  P. claviforme  exhibits substantial antioxidant and cytotoxic activities in an  in vitro  model as well as antinociceptive activity in an  in vivo  model. The antinociceptive action is also supported by a molecular docking study. This research has opened up new possibilities in the disciplines of mycology, agriculture, and pharmaceutics.Key messagesThe first time explored complete metabolome through GC-MS and LC-MS-QTOF.Both  in vivo  &amp;  in vitro  pharmacological investigation of  P. claviforme .In silico  molecular docking of LC-MS-QTOF metabolites. The first time explored complete metabolome through GC-MS and LC-MS-QTOF. Both  in vivo  &amp;  in vitro  pharmacological investigation of  P. claviforme . In silico  molecular docking of LC-MS-QTOF metabolites.

Metabolic and pharmacological profiling of Penicillium claviforme by a combination of experimental and bioinformatic approaches