In Silico Characterization of a Novel Bioactive Compound derived from Psidium guajava 4-[5-(Pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine: A Potential Inhibitor for Targeting Signaling Proteins involved in Diabetes Development


  • Maya Yadav Department of Botany, Dr. Shyama Prasad Mukherjee Govt. Degree College, Bhadohi-221401, Uttar Pradesh, India
  • RAJ KUMAR SINGH YADAV Department of Physics, Dr. Shyama Prasad Mukherjee Govt. Degree College, Bhadohi-221401, Uttar Pradesh, India



Type 2 diabetes mellitus (T2DM), Molecular docking, ADMET, bioactive compounds


Pharmacological interventions for diabetes predominantly involve chemically synthesized compounds, often causing undesirable side effects. This has led to a growing interest in plant-based therapeutic alternatives. Technological advancements have facilitated the discovery of bioactive phytochemicals with medicinal properties. This study employs molecular docking analysis to assess the anti-diabetic potential of a naturally derived compound, 4-[5-(Pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine (POA), obtained from Psidium guajava leaf extract. The evaluation focuses on its inhibitory action against four human proteins 11 β -HSD1 (PDB: 4K1L), GFAT (PDB ID: 2ZJ4), SIRT6 (PDB ID: 3K35) and Aldose reductase (PDB ID: 3G5E) associated with diabetes. Physicochemical, pharmacokinetic, and ADMET profiles were computed using online web servers Molinspiration, ADMETLAB 2.0, and SWISSADME. POA demonstrated superior binding affinity (in Kcal/mol) -8.0, -7.5, -8.9  and -9.5, respectively) compared to the widely used diabetic drug Metformin -5.4, -6.0, -5.4 and -7.2 with these receptor proteins. Based on molecular docking studies and pharmacokinetics/ADMET profiles, POA may act as a multi-targeted, less harmful, and more efficacious medication for Type 2 Diabetes Mellitus (T2DM) compared to Metformin.


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“In Silico Characterization of a Novel Bioactive Compound Derived from Psidium Guajava 4-[5-(Pyridin-4-Yl)-1,2,4-Oxadiazol-3-Yl]-1,2,5-Oxadiazol-3-Amine: A Potential Inhibitor for Targeting Signaling Proteins Involved in Diabetes Development”. International Journal of Pharmaceutical Sciences and Drug Research, vol. 16, no. 2, Mar. 2024, pp. 180-9,