| Revue: | Ecletica quimica |
| Base de datos: | |
| Número de sistema: | 000552386 |
| ISSN: | 0100-4670 |
| Autores: | Oyebamiji, Abel Kolawole6 Babalola, Jonathan Oyebamiji2 Odelade, Kehinde Abraham1 Akintelu, Sunday Adewale3 Nubi, Olubunmi Ayoola4 Aworinde, Halleluyah Oluwatobi5 Faboro, Esther6 Akintayo, Emmanuel Temitope6 Semire, Banjo7 |
| Instituciones: | 1Federal Polytechnic [https://ror.org/0250bhj44], Department of Science Laboratory Technology, Ayede, Nigeria., 2University of Ibadan [https://ror.org/03wx2rr30], Department of Chemistry, Ibadan, Nigeria., 3Beijing Institute of Technology [https://ror.org/01skt4w74], School of Chemistry and Chemical Engineering, Beijing, China., 4Nigerian Institute for Oceanography & Marine Research [https://ror.org/01exgks31], Victoria Island, Nigeria., 5College of Computing and Communication Studies Bowen University, Iwo, 6Bowen University [https://ror.org/02avtbn34], Department of Chemistry and Industrial Chemistry, Iwo, Nigeria., 7Ladoke Akintola University of Technology [https://ror.org/043hyzt56], Department of Pure and Applied Chemistry, Ogbomoso, Nigeria., |
| Año: | 2023 |
| Volumen: | 48 |
| Número: | 3 |
| Paginación: | 54-80 |
| País: | Brasil |
| Idioma: | Inglés |
| Resumen en inglés | Schistosomiasis remains one of the severe ailments that affect both man and woman in South Africa. It is caused by blood fluke, and the rate at which it causes death is alarming in some areas of America, Asia as well as in African countries. It is a neglected tropical disease (NTD) with grave impact on social and economic situation of countries with low sanitation awareness. Thus, the search for lasting solution to this menace, has drawn the attention of many global researchers using phytochemicals from Scilla natalensis via in silico approach. The studied compounds were optimized using Spartan 14. Docking study was executed via Pymol, Autodock tool, Auto dock vina and discovery studio. Compound 9 with –8.2 kcal mol–1 and –9.4 kcal mol–1 as binding affinity proved to possess highest ability to inhibit glutathione S-transferase and thioredoxin-glutathione reductase than other compounds. Also, ADMET properties for compound 9 and praziquantel were explored and reported. Our findings may open the door for the design of novel drug-like molecules with better efficiency. |
| Keyword: | bulbs, quantum, descriptors, disease, Scilla natalensis |
| Texte intégral: | Texto completo (Ver PDF) |
