An study on pulmonary fibrosis inhibitors from and targeting TGF-β RI.

Pulmonary fibrosis is characterized by damage to the epithelial cells and alveolar-capillary basement membrane. The increased expression levels of transforming growth factor β (TGF-β) and TGF-β-receptor-1 induced differentiation of lung fibroblasts to myofibroblasts, an alarming sign and considered the hallmark event development of pulmonary fibrosis. In the current study, the stability of phytochemicals of and as inhibitors of transforming growth factor β RI (TGF-β RI) were evaluated using molecular docking and molecular dynamics studies. A total of 108 and 16 constituents were screened against TGF-β RI as the target. Further, their ADMET properties were evaluated using the pkCSM online server. The compounds tembetarine, magnoflorine from , and 2-(Hydroxymethyl) anthraquinone and quercetin in showed significant binding affinities bonding interactions with the target, TGF-β RI, and the study was compared with the known inhibitors from the literature. The MD simulations study also supported that the selected compounds show a close affinity with the binding site and maintained stable behavior throughout the simulation time. The pharmacophore feature analysis of the selected compounds and inhibitors were analyzed using the pharmagist web server, and the common features like H-bond donor and aromatic ring were mapped.Communicated by Ramaswamy H. Sarma.