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Novel Thiosemicarbazone Quantum Dots in the Treatment of Alzheimer's Disease Combining In Silico Models Using Fingerprints and Physicochemical Descriptors.

التفاصيل البيبلوغرافية
العنوان: Novel Thiosemicarbazone Quantum Dots in the Treatment of Alzheimer's Disease Combining In Silico Models Using Fingerprints and Physicochemical Descriptors.
المؤلفون: Minh Quang N; Faculty of Chemical Engineering, Industrial University of Ho Chi Minh City, 12 Nguyen Van Bao, Dist. Go Vap, Ho Chi Minh 700000, Viet Nam., Tran Thai H; Faculty of Chemistry, Hue University of Sciences, Hue University, 77 Nguyen Hue, Hue City 530000, Viet Nam., Le Thi H; Faculty of Chemistry, Hue University of Sciences, Hue University, 77 Nguyen Hue, Hue City 530000, Viet Nam., Duc Cuong N; Faculty of Chemistry, Hue University of Sciences, Hue University, 77 Nguyen Hue, Hue City 530000, Viet Nam.; School of Hospitality and Tourism, Hue University, 22 Lam Hoang, Hue City 530000, Viet Nam., Hien NQ; Vietnam Atomic Energy Institute, 59 Ly Thuong Kiet, Dist. Hoan Kiem, Hanoi City 100000, Viet Nam., Hoang D; Faculty of Materials Science and Technology, University of Science, Vietnam National University, Ho Chi Minh 700000, Viet Nam.; Vietnam National University, Ho Chi Minh City 700000, Viet Nam., Ngoc VTB; Faculty of Chemistry and Environment, University of Dalat, 01 Phu Dong Thien Vuong, Dalat City 660000, Viet Nam., Ky Minh V; Franklin High School, 6400 Whitelock Pkwy, Elk Grove, California 95757, United States., Van Tat P; Department of Sciences and Journal Management, Hoa Sen University, 08 Nguyen Van Trang, Dist. 01, Ho Chi Minh 700000, Viet Nam.
المصدر: ACS omega [ACS Omega] 2023 Mar 17; Vol. 8 (12), pp. 11076-11099. Date of Electronic Publication: 2023 Mar 17 (Print Publication: 2023).
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101691658 Publication Model: eCollection Cited Medium: Internet ISSN: 2470-1343 (Electronic) Linking ISSN: 24701343 NLM ISO Abbreviation: ACS Omega Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: Washington, D.C. : American Chemical Society, [2016]-
مستخلص: Searching for thiosemicarbazone derivatives with the potential to inhibit acetylcholinesterase for the treatment of Alzheimer's disease (AD) is an important current goal. The QSAR KPLS , QSAR ANN , and QSAR SVR models were constructed using binary fingerprints and physicochemical (PC) descriptors of 129 thiosemicarbazone compounds screened from a database of 3791 derivatives. The R 2 and Q 2 values for the QSAR KPLS , QSAR ANN , and QSAR SVR models are greater than 0.925 and 0.713 using dendritic fingerprint (DF) and PC descriptors, respectively. The in vitro pIC 50 activities of four new design-oriented compounds N1 , N2 , N3 , and N4 , from the QSAR KPLS model using DFs, are consistent with the experimental results and those from the QSAR ANN and QSAR SVR models. The designed compounds N1 , N2 , N3 , and N4 do not violate Lipinski-5 and Veber rules using the ADME and BoiLED-Egg methods. The binding energy, kcal mol -1 , of the novel compounds to the 1ACJ-PDB protein receptor of the AChE enzyme was also obtained by molecular docking and dynamics simulations consistent with those predicted from the QSAR ANN and QSAR SVR models. New compounds N1 , N2 , N3 , and N4 were synthesized, and the experimental in vitro pIC 50 activity was determined in agreement with those obtained from in silico models. The newly synthesized thiosemicarbazones N1 , N2 , N3 , and N4 can inhibit 1ACJ-PDB, which is predicted to be able to cross the barrier. The DFT B3LYP/def-SV(P)-ECP quantization calculation method was used to calculate E HOMO and E LUMO to account for the activities of compounds N1 , N2 , N3 , and N4 . The quantum calculation results explained are consistent with those obtained in in silico models. The successful results here may contribute to the search for new drugs for the treatment of AD.
Competing Interests: The authors declare no competing financial interest.
(© 2023 The Authors. Published by American Chemical Society.)
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تواريخ الأحداث: Date Created: 20230403 Latest Revision: 20230404
رمز التحديث: 20240829
مُعرف محوري في PubMed: PMC10061515
DOI: 10.1021/acsomega.2c07934
PMID: 37008140
قاعدة البيانات: MEDLINE
الوصف
تدمد:2470-1343
DOI:10.1021/acsomega.2c07934