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Monocyte differentiation antigen CD14 belongs to the leucine rich family. Elevated levels of monocyte differentiation antigen CD14 and toll-like receptor 4 (TLR4) play a major role in inflammatory response and cause ischemic heart diseases, neuropathic pain and LPS (endotoxin) induced septic shock. IAXO compounds (IAXO-101, IAXO-102 and IAXO-103) inhibit the CD14-dependent and TLR4-independent signaling pathways but they have severe side effects.  Due to unavailability of human monocyte differentiation antigen CD14 crystal structure, 3D structure was constructed based on template structure (1WWL) using Modeler 9v9. The modeled structure was refined, energy minimized and validated. Binding site residues of human monocyte differentiation antigen CD14 were predicted using CASTp. The existing compounds were explored in ligand.info database via analog search. Docking analysis was carried out by Schrodinger Maestro 9.2. In the present study, six leads with good pharmacological properties were proposed. Lead 1 (-10.8169 Kcal/mol docking score) has good binding affinity with binding site residues of monocyte differentiation antigen CD14 such as Trp-45, Phe-38, Ala-61, Leu-66, Phe-69, Ile-59, Val-73, Val-96, Ala-99, Ala-100, Val-101, Leu-105, Leu-106, and Leu-126. The lead 1 inhibits CD14-dependent and TLR4-independent signaling pathways which in turn control the inflammatory diseases

Homology modeling and docking studies to explore the novel drug for monocyte differentiation antigen CD14