DefinePK

Abstract

Background:   NIMA-related kinase 7 (NEK7) is a serine/threonine kinase that is required for cell cycle progression, particularly mitotic spindle formation and cytokinesis, and has been linked to various cancers. Furthermore, NEK7 modulates the NLRP3 inflammasome, which activates Caspase-1 and causes cell pyroptosis. A growing body of studies indicates that ginger has the ability to prevent and treat a variety of health issues. Methods:  In this study, 383 distinct bioactive compounds were extracted from the LOTUS database from  Zingiber officinale  and were screened against NEK7 protein using the PyRx 0.8 software. The top six hits' physicochemical characteristics, molecular descriptors, and natural product-likeness ratings were assessed using the LOTUS database. Results:  The compounds LTS0101379, LTS0022317, TS0094590, LTS0231343, LTS0085481, and LTS0110340 showed high affinity for NEK7, forming interactions with critical amino acid residues. Notably, these compounds had multiple interactions with amino acid residues similar to those of the control compound Dabrafenib. Furthermore, the molecular properties and descriptors of these compounds indicated favorable drug-like properties. Conclusion:  These findings highlight the potential of these compounds as NEK7 inhibitors for cancer management, though additional experimental validation is required. Keywords: NEK7; Cancer;  Zingiber officinale ; Virtual screening; Drug-likeness