Hemiscorpius Lepturus is one of the most dangerous scorpion species in Iran. Four metalloproteinase inhibitors were detected in the transcriptome of venom gland of H.lepturus (HLMetInhibit1, HLMetInhibit2, HLMetInhibit3 and HLMetInhibit4). Their secondary and 3D structures were predicted using Iterative Threading Assembly Refinement (I-TASSER) server. Multiple alignments were performed by clustalW and phylogeny tree constructed using Maximum likelihood statistic method. Phylogeny results showed that, HLMetInhibit1 (MG764541) and HLMetInhibit4 (MG764544) had a different evolutionary pattern than HLMetInhibit2 (MG764542) and HLMetInhibit3 (MG764543). Molecular docking of metalloproteinase inhibitors against the human matrix metalloproteinase s (MMPs ) were performed using Hex V.8 software. Results showed that HLMetInhibit1 and HLMetInhibit4 had the strongest affinity against almost all human MMPs. The results showed using of the H.lepturus metalloproteinase inhibitor as novel human MMPs inhibitors. However, in silico finding should be tested in the future in vitro studies.