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A therapeutic approach to target mitochondrial dysfunction using molecular docking studies: Screening of natural drugs for oral carcinoma
| Content Provider | Scilit |
|---|---|
| Author | Singh, Alok Kumar Singh, Manish Tripathi, Manish Kumar Kumar, Brijesh Purohit, Suresh Azad, Chandra Shekhar Gambhir, Indrajeet Singh |
| Copyright Year | 2018 |
| Abstract | Background: Mitochondrial dysfunction is the major cause of various types of cancer, leading to death worldwide. The present study investigated the in silico binding potential of natural flavonoids and essential oils with human cyclophilin D (CyPD) protein. CyPD protein is a major molecular marker for apoptosis and has been reported to be elevated in oral carcinoma. Methods: PubChem database was used to check the efficacy of different active phytoconstituents (kaempferol, quercetin, eugenol, oxyresveratrol, tanshinone 2a, catechin, epicatechin, cinnamaldehyde, and emodin). These compounds were used as ligands to check their potential as anticancer agents against the inner mitochondrial membrane protein, CyPD. Docking studies were performed with the help of Discovery Studio 2.5 and Autodock. Emodin was used as a reference inhibitor to compare the results. Results: The binding energy (B.E.) of the reference inhibitor (known/established drug) emodin was observed −28.9 kcal/mol while novel inhibitors (catechin, cinnamaldehyde, epicatechin, eugenol, kaempferol, oxyresveratrol, quercetin, and tanshinone 2a) exhibited a range from −51.51 to −5.89 kcal/mol. Quercetin, kaempferol, and epicatechin (B.E.: −51.51, −34.79, and −30.62 kcal/mol, respectively) showed strong affinity as compared to reference inhibitor (B.E.: −28.9 kcal/mol). Conclusion: Quercetin, kaempferol, and epicatechin can be used as lead inhibitors against targeting CyPD. Abbreviations used: CyPD: Cyclophilin D, BE: Binding Energy, PTPC: Permeability transition pore complex, mPTP: Mitochondrial permeability transition pore. |
| Related Links | http://www.phcog.com/article.asp?issn=0973-1296;year=2018;volume=14;issue=55;spage=192;epage=196;aulast=Singh;type=2 |
| File Format | XHTML |
| ISSN | 09731296 |
| e-ISSN | 09764062 |
| DOI | 10.4103/pm.pm_471_17 |
| Journal | Pharmacognosy Magazine |
| Issue Number | 55 |
| Volume Number | 14 |
| Language | English |
| Publisher | Medknow |
| Publisher Date | 2018-01-01 |
| Access Restriction | Open |
| Subject Keyword | Integrative and Complementary Medicine Apoptosis Cyclophilin D Pathway Mitochondrial Dysfunction Molecular Docking Oral Cancer Pharmacognosy Magazine, Volume 14, Issue 55 |
| Content Type | Text |
| Resource Type | Article |
| Subject | Drug Discovery Pharmaceutical Science |
