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Physical Chemistry Research، جلد ۱۲، شماره ۲، صفحات ۳۳۳-۳۴۸
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عنوان انگلیسی Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment
چکیده انگلیسی مقاله Cancer is the second most lethal disease worldwide after cardiovascular disease. Discovering and developing new drugs and repurposing existing drugs to curb this disease have gathered interest from researchers globally. In this work, computer-aided approaches via density functional theory (DFT), molecular docking, and pharmacokinetics were adopted for the evaluation of anti-breast cancer activity of 2-({4-[(1H-Benzimidazol-2-yl)sulfanyl]phenyl}methylidene)hydrazine-1-carbothioamide and its modified derivatives. In the result, the BMHCd showed the lowest bang gap energy, highest enthalpy change, and highest Gibb’s free energy indicating the most reactive among the compounds. Also, molecular docking showed that all the compounds have stable interactions and higher binding energy, with BMHCf showing the highest (-8.469 kcal/mol). Furthermore, all the compounds satisfy the Lipinski rule of five and are therefore, good therapeutic candidates for the treatment of human cancer.
کلیدواژه‌های انگلیسی مقاله Benzimidazole-Carbonamide derivatives,breast cancer,Density functional theory,Molecular docking
نویسندگان مقاله Nureni Ipinloju |
Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo State, Nigeria

Toheeb Adewale Balogun |
Department of Biochemistry, Adekunle Ajasin University, Akungba-Akoko, Nigeria

Oluwatoba Emmanuel Oyeneyin |
Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo State, Nigeria

Abdulwasiu Ibrahim |
Drosophila Laboratory, Department of Biochemistry, University of Ibadan, Oyo State, Nigeria

TIMOTHY OLUWASEUN ESAN |
Department of Chemical sciences, Bamidele Olumilua University of Education, Science and Technology, Ikere,- Ekiti, Ekiti State, Nigeria

Abiodun Vestor Emmanuel |
Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo State, Nigeria

Kabir Abidemi Bello |
Department of Chemistry, Federal University of Biochemistry Technology, Akure, Nigeria

Gbenga David Omiyeniyi |
Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo State, Nigeria

Moses Akintunde Adeyemo |
Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo State, Nigeria

نشانی اینترنتی https://www.physchemres.org/article_178270_d7e8704149adfd0c40dfa9be59697af5.pdf
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