Molecular Docking Analysis of Ficus religiosa Active Compound with Anti-Inflammatory Activity by Targeting Tumour Necrosis Factor Alpha and Vascular Endothelial Growth Factor Receptor in Diabetic Wound Healing

Yuyun Yueniwati; Mokhammad Fahmi Rizki Syaban; Nabila Erina Erwan; Gumilar Fardhani Ami Putra; Agung Dwi  Krisnayana

doi:10.3889/oamjms.2021.7068

Authors

Yuyun Yueniwati Department of Radiology, Faculty of Medicine, Universitas Brawijaya, Saiful Anwar Hospital, Malang, Indonesia
Mokhammad Fahmi Rizki Syaban Department of Medicine, Faculty of Medicine, Universitas Brawijaya, Malang, Indonesia https://orcid.org/0000-0003-4287-2379
Nabila Erina Erwan Department of Biomedical Science, Faculty of Medicine, Universitas Brawijaya, Malang, Indonesia
Gumilar Fardhani Ami Putra Department of Biomedical Science, Faculty of Medicine, Universitas Brawijaya, Malang, Indonesia https://orcid.org/0000-0003-3750-1565
Agung Dwi Krisnayana Department of Medicine, Faculty of Medicine, Universitas Brawijaya, Malang, Indonesia

DOI:

https://doi.org/10.3889/oamjms.2021.7068

Keywords:

Diabetic wound, Ficus religiosa, Tumour necrosis factor-alpha, Vascular endothelial growth factor receptor, In silico

Abstract

BACKGROUND: Diabetes mellitus contributes to the delayed healing of wounds causes disturbance of inflammatory cytokine. Tumour necrosis factor alpha (TNF-alpha) and Vascular Endothelial Growth Factor Receptor (VEGFR) both have a role in the persistent inflammation associated with diabetic wounds. Ficus religiosa has developed a reputation as a traditional wound healer among some java people in Indonesia.

AIM: Our study aims to discover the molecular interaction between the active constituents of F. religiosa with TNF-alpha and VEGFR.

MATERIALS AND METHODS: This research was conducted in computerized molecular docking using Protein database, Pymol, Discovery studio, and Pyrex software. A thorough literature search was conducted to identify the potential compound and molecular target for diabetic wounds. Analysis of its anti-inflammatory properties was also carried out using a passonline webserver. Pharmacokinetic analysis was performed using the Lipinski Rule of Five websites and the PreADMET website.

RESULTS: Each of the study’s active compounds has a good pharmacokinetic profile. The predictions of the compound’s structure indicate that it has a strong anti-inflammatory impact. Lupenyl acetate and Lanosterol bind more strongly to the TNF-alpha than the natural ligand, but Piperine binds more strongly to VEGFR.

CONCLUSIONS: Lupenyl acetate, Lanosterol, and Piperine compounds have anti-inflammatory effects through inhibition of TNF-alpha and VEGFR. In addition, this compound has potential to become a drug because it has good pharmacokinetics. Future studies are required to determine the effectiveness and toxicity of Lupenyl acetate, Lanosterol, and Piperine as potential treatment in diabetic wounds.

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