Molecular docking and dynamics simulation of FDA approved drugs to identify potential ligands for mitoNEET protein
Abstract
It is believed that mitochondrial dysfunction is considered an essential part in the pathology of some diseases like Parkinson’s disease, Alzheimer’s disease and diabetes mellitus. Given the complex pathological process of these diseases, mitochondria directed therapy may show some promises towards treating and attenuating disease progression. In this regard, the mitochondrial protein mitoNEET seems to play an important role in regulating cellular bioenergetics. This iron-sulfur protein is a well-known target for thiazolidinedione drugs like Pioglitazone. Repurposing of approved drugs can be applied as an expedited approach to introduce potential ligands for new targets. Therefore, both molecular docking and dynamics simulation were employed in this in silico study to repurpose FDA approved drugs against mitoNEET target. The aim of this in silico study is to identify a new ligand against mitoNEET protein that is chemically not related to the thiazolidinedione family. According to the results of both molecular docking and dynamics simulation, the beta receptor blocker Nebivolol may bind to the mitochondrial protein mitoNEET. Such computational finding can partially explain the antioxidant activity observed by the use of Nebivolol. However, these computational results should be further validated both in vitro and in vivo.
How strong is the evidence?
Evidence Hub reads this as a preprint, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
Read the paper
Related studies
- Protective effects of tadalafil and N-acetyl cysteine therapy on cisplatin-induced testicular toxicity
- The Use of Generative AI for Scientific Literature Searches for Systematic Reviews: ChatGPT and Microsoft Bing AI Performance Evaluation
- Sildenafil as a Candidate Drug for Alzheimer’s Disease: Real-World Patient Data Observation and Mechanistic Observations from Patient-Induced Pluripotent Stem Cell-Derived Neurons
- Ozone-modified properties of pumpkin seed oil as anti-H. pylori, anticancer, anti-diabetic and anti-obesity agent
- Effectiveness of Low-Intensity Extracorporeal Shock Wave Therapy in Erectile Dysfunction: An Analysis of Sexual Function and Penile Hardness at Erection: An Umbrella Review
- Molecular Docking of Silymarin as a Ligand for Aromatase Enzyme and HIV-1 Reverse Transcriptase Using Molegro Virtual Docker
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.