Title:In Silico Investigations on the Probable Macromolecular Drug Targets
Involved in the Anti-Schizophrenia Activity of Terminalia bellerica
Volume: 19
Issue: 1
Author(s): Lim Chiew Fei, Anand Gaurav*Mayasah Al-Nema
Affiliation:
- Faculty of Pharmaceutical Sciences, UCSI University, Jalan Menara Gading, Taman Connaught, Cheras, 56000 Kuala
Lumpur, Malaysia
Keywords:
Schizophrenia, Terminalia bellerica, molecular docking, β-sitosterol, ellagic acid, quercetin.
Abstract:
Background: Schizophrenia is a severe mental disorder that affects around 1% of the
population worldwide. The available antipsychotics alleviate the positive symptoms of the illness.
However, their effect on the negative and cognitive symptoms is limited. The fruit powder of Terminalia
bellerica has been found to possess antipsychotic activity, which might be useful in treating the
symptoms of schizophrenia.
Objective: The present study was performed to evaluate the affinity of the active constituents of
Terminalia bellerica towards macromolecular drug targets involved in the pathophysiology of
schizophrenia and, thereby, determine the structural features of the ligands involved in the interactions
with the proposed targets.
Methods: A molecular docking study was carried out on ten active constituents of Terminalia bellerica
with four-drug targets involved in the aetiology of schizophrenia. These targets are dopamine, N-methyl-
D-aspartate, Gamma-aminobutyric acid, and phosphodiesterase 10A receptors. The binding interactions
between the target proteins and the ligands with the highest affinities were studied thoroughly.
Results: β-sitosterol, ellagic acid, and quercetin displayed high binding affinity toward all the macromolecular
drug targets.
Results: β-sitosterol, ellagic acid, and quercetin displayed high binding affinity toward all the macromolecular
drug targets. β-sitosterol possesses a high binding affinity for the dopamine receptor, while
quercetin has high binding affinities for both dopamine and N-methyl-D-aspartate receptor. On the
other hand, ellagic acid formed stronger binding interactions with Gamma-aminobutyric acid and
phosphodiesterase 10A.
Conclusion: Terminalia bellerica can serve as a new anti-psychotic drug from natural sources with more
promising development.
