학술논문
Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents.
Document Type
Academic Journal
Author
Mahal A; Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Erbil, Kurdistan Region, Iraq.; Al-Janabi M; Department of Chemistry, Çankırı Karatekin University, Çankırı, Turkey.; Eyüpoğlu V; Department of Chemistry, Çankırı Karatekin University, Çankırı, Turkey.; Alkhouri A; College of Pharmacy, Cihan University-Erbil, Erbil, Kurdistan Region, Iraq.; Chtita S; Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Casablanca, Morocco.; Kadhim MM; Department of Dentistry, Kut University College, Kut, Wasit 52001, Iraq.; Medical Laboratory Techniques Department, Al-Farahidi University, Baghdad, 10022, Iraq.; Obaidullah AJ; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.; Alotaibi JM; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.; Wei X; Laboratory of South China Agricultural Plant Molecular Analysis and Genetic Improvement and Guangdong Provincial Key Laboratory of Digital Botanical Garden and Public Science, South China Botanical Garden, Chinese Academy of Sciences, Xingke Road 723, Tianhe District, Guangzhou 510650, People's Republic of China.; University of Chinese Academy of Sciences, Yuquanlu 19A, Beijing 100049, People's Republic of China.; Pratama MRF; Department of Pharmacy, Universitas Muhammadiyah Palangkaraya, Palangka Raya, Central Kalimantan 73111, Indonesia.
Source
Publisher: Saudi Pharmaceutical Society Country of Publication: Saudi Arabia NLM ID: 9705695 Publication Model: Print-Electronic Cited Medium: Print ISSN: 1319-0164 (Print) Linking ISSN: 13190164 NLM ISO Abbreviation: Saudi Pharm J Subsets: PubMed not MEDLINE
Subject
Language
English
ISSN
1319-0164
Abstract
The present study utilized molecular docking and density functional theory (DFT) approaches, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties to investigate the binding interactions, reactivity, stability, and drug-likeness of curcumin (1), tetrahydrocurcumin (2), and tetrahydrocurcumin derivatives (3-6) as potential anti-cancer agents. MGL (Molecular Graphic Laboratory) and Discovery Studio Visualizer (DSV) software employed for docking studies. Pharmacokinetic and pharmacodynamic (ADME-Tox) analyses were conducted using SwissADME and pKCSM web servers. Total Electron Density (TED) measurements identified molecular adsorption sites, considering various factors, including quantum chemical characteristics, to assess compound effectiveness using DFT method implanted in the Gaussian software. The binding energy (Eb) from docking simulations was used to evaluate inhibitory potential. ADMET analysis suggested favorable oral bioavailability and pharmacokinetics for all studied substances, excluding compound 4. DFT and docking investigations highlighted compounds 1, 2, and 6 as optimal scaffolds for drug design based on in silico screening tests.
Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(© 2023 The Author(s).)
Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(© 2023 The Author(s).)