IDENTIFICATION OF ANTI-ASTHMATIC DRUG FROM MEDICINAL PLANTS USING AN IN SILICO APPROACH
DOI:
https://doi.org/10.22159/ijms.2023.v11i5.48222Keywords:
Bioinformatics, Molecular docking, Asthma, Medicinal plants, Flavonoids, Kaempferol, Neuropeptide S receptor, Complementary and alternative medicineAbstract
Objectives: Considering the limitations and side effects of current synthetic medications, herein, the exploration of the anti-inflammatory and antihistamine properties of medicinal plants is conducted to provide alternative treatment options for asthma and aims to identify potential anti-asthmatic drugs using an in silico approach.
Methods: A molecular docking study was performed to assess the binding affinities and interactions between the neuropeptide S receptor (NPSR) protein and 15 medicinal plants and flavonoids chosen from published literature. A Ramachandran Plot analysis was conducted to evaluate the stereochemical properties of the protein. Furthermore, to gain insights into the drug-likeness and pharmacokinetic properties of the identified ligands, ADMESAR analysis was performed to predict molecular properties and bioactivity of small molecules.
Results: Among the 15 medicinal plants investigated in this research, Kaempferol exhibited the least binding energy of −5.05, indicating a highly stable interaction with the NPSR protein. This exceptional stability suggests that Kaempferol has the potential to serve as an effective anti-asthmatic drug.
Conclusion: Asthma has no permanent cure, and the current synthetic medications raise long-term safety concerns. This study explored the use of medicinal plants and flavonoids, with Kaempferol showing promise as a potential anti-asthmatic drug candidate. This preliminary study could open avenues to further research and the use of medicinal plants in the treatment of asthma, potentially reducing reliance on synthetic drugs.
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