این سایت در حال حاضر پشتیبانی نمی شود و امکان دارد داده های نشریات بروز نباشند
Physical Chemistry Research، جلد ۱۱، شماره ۴، صفحات ۹۵۳-۹۶۷
عنوان فارسی
چکیده فارسی مقاله
کلیدواژه‌های فارسی مقاله
عنوان انگلیسی Novel Styrylquinoline Derivatives as Potential Anticancer Agents, In-Silico studies by 3D-QSAR, Molecular Docking, and Molecular Dynamics Simulations
چکیده انگلیسی مقاله Cyclin-dependent kinase 2 (CDK2) has appeared as a promising healing goal for anticancer treatments. Thus, this work seeks to predict new nominee drugs against cancer. In the present paper, a three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking, and molecular dynamic simulation (MD) were put in to search the binding between CDK2 and Styrylquinoline inhibitor to design novel anticancer agents. The best 3D-QSAR models were performed via Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) with elevated values of Q2of 0.580, and 0.68, as well as values of R2= 0.90 and 0.91, sequentially. The forecasting ability of the models was tested by Y-randomization and external validation employing a test set of 9 molecules with a predicted determination coefficient Rtest2 of 0.99 and 0.94 for CoMFA and CoMSIA respectively. The molecular docking approach with Sybyl X.2 is conducted in this study to enhance the analysis taken out from CoMFA and CoMSIA contour maps and to afford an in silico search for the best appropriate method of inhibitor interaction within its enzyme .Furthermore, the dynamic performance and strength of the high-activity molecules were tested by performing MD simulations. This study provides leadership in to design of new potent molecules.
کلیدواژه‌های انگلیسی مقاله CDK2,3D-QSAR,Molecular docking,MD Simulations
نویسندگان مقاله Amina Goudzal |
Department of Chemistry, Faculty of Sciences Dhar el Mahraz, Sidi Mohammed University, Fez, Morocco.

Abdellah El Aissouq |
2Laboratory of Processes, Materials, and Environment (LPME), Faculty of Science and Technology, Sidi Mohamed Ben Abdellah University, Fez

HADAJI El Ghalia |
Engineering Laboratory of Organometallic, Molecular Materials, and Environment, Sidi Mohamed Ben Abdellah University, Faculty of Sciences, Fez, Morocco.

El Hamdani Hicham |
MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes

Cheddadi Oussama |
1Engineering Laboratory of Organometallic, Molecular Materials, and Environment, Sidi Mohamed Ben Abdellah University, Faculty of Sciences, Fez,

Abdelkrim Ouammou |
Department of Chemistry, Faculty of Sciences Dhar el Mahraz, Sidi Mohammed Ben Abdellah University, Fez, Morocco.

Mohammed Bouachrine |
EST Khenifra, Sultan Moulay Sliman University

نشانی اینترنتی https://www.physchemres.org/article_165774_d79e6bc27214846645f2490a34ea67ad.pdf
فایل مقاله فایلی برای مقاله ذخیره نشده است
کد مقاله (doi)
زبان مقاله منتشر شده en
موضوعات مقاله منتشر شده
نوع مقاله منتشر شده
برگشت به: صفحه اول پایگاه   |   نسخه مرتبط   |   نشریه مرتبط   |   فهرست نشریات