Fifty Selected Phytoconstituents of Datura metel (Indian Thorn Apple) as Anti-Inflammatory Agents: An in silico Study

Yashvanthan Vinjmur Ragavan; Sachin BS; Biswajit Das; Radhakrishnan Narayanaswamy

Fifty Selected Phytoconstituents of Datura metel (Indian Thorn Apple) as Anti-Inflammatory Agents: An in silico Study

Articles

Abstract

Pharmacognosy Research,2026,18,1,1-8.

DOI:10.5530/pres.20260038

Published:November 2025

Type:Original Article

Authors:

Author(s) affiliations:

Yashvanthan Vinjmur Ragavan¹, Sachin BS², Biswajit Das², Radhakrishnan Narayanaswamy^2,*

¹Department of Pharmacology, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (Deemed to be University), Saveetha University, Thandalam, Chennai, Tamil Nadu, INDIA.

²Department of Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (Deemed to be University), Saveetha University, Thandalam, Chennai, Tamil Nadu, INDIA.

Abstract:

Background and Objectives: Datura metel (Indian thorn apple) has been known for various biological activities. In the present investigation, we aimed to study fifty chosen phytoconstituents of D. metel (Indian thorn apple) as potent inhibitory agents of Human Neutrophil Elastase (hNE), Human Matrix Metalloproteinase 2 (hMMP 2) and Human Matrix Metalloproteinase 9 (hMMP 9) using docking approach. Materials and Methods: The fifty chosen constituents of D. metel (Indian thorn apple) were studied on the docking behaviour of hNE, hMMP 2 and hMMP 9 by using the Swiss dock method. Results: The docking investigation showed that Daturametelin F, Daturafoliside F and Daturametelin B of D. metel (Indian thorn apple) has exhibited the maximum binding energy (-8.85, -9.56 and -9.53 kcal/mol) with the hNE, hMMP 2 and hMMP 9 respectively. Conclusion: Thus, the present finding gives new information about the fifty selected ligands of D. metel (Indian thorn apple) as potent inhibitory agents of human neutrophil elastase (hNE), Human Matrix Metalloproteinase 2 (hMMP 2) and Human Matrix Metalloproteinase 9 (hMMP 9), which will help in managing cancer, inflammation, photo-aging and wounds.