Background: 1, 8-naphthimide is a novel tumor inhibitor targeting nuclear DNA, which makes it applicable to the design and development of anti-osteosarcoma drugs.
Objective: The aim of this study is to establish a satisfactory model based on 1, 8-naphthimide derivatives that makes reliable prediction as DNA-targeted chemotherapy agents for osteosarcoma.
Methods: All compounds are constructed using ChemDraw software and subsequently optimized using Sybyl software. COMSIA method is used to construct QSAR model with the optimized compound in Sybyl software package. A series of new 1, 8-naphthalimide derivatives are designed and their IC values are predicted using the QSAR model. Finally, the newly designed compounds are screened according to IC values, and molecular docking experiments are conducted on the top ten compounds of IC.
Results: The COMSIA model shows that q is 0.529 and the optimum number of components is 6. The model has a high r value of 0.993 and a low SEE of 0.033, with the F value and the r predicted to be 495.841 and 0.996 respectively. The statistical results and verification results of the model are satisfactory. In addition, analyzing the contour maps is conducive to finding the structural requirements.
Conclusion: The results of this study can provide guidance for medical chemists and other related workers to develop targeted chemotherapy drugs for osteosarcoma.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.2174/1573406419666230414144825 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Conformation Study and Design of Novel 6-Hydroxybenzothiazole-2-Carboxamides as Potentially Potent and Selective Monoamine Oxidase B Inhibitors for Neuroprotection.
Curr Top Med Chem
January 2025
Department of Neurosurgery, The 940th Hospital of Joint Logistics Support Force of Chinese People's Liberation Army, Lanzhou, 730000 China.
Background: 6-hydroxybenzothiazole-2-carboxamide is a novel, potent, and specific monoamine oxidase B inhibitor that can be used to study the structure of molecules and come up with new ways to protect neurons.
Objective: The objective of this work was to create an effective model using derivatives of 6- hydroxybenzothiazole-2-carboxamide and establish a dependable predictive foundation for the development of neuroprotective monoamine oxidase B inhibitors for the treatment of neurodegenerative diseases.
Methods: The construction and optimization of all compounds were carried out sequentially using ChemDraw software and Sybyl-X software.
Synthesis of novel 4-substituted isatin Schiff base derivatives as potential autophagy inducers and evaluation of their antitumour activity.
Mol Divers
August 2024
College of Pharmacy, Guizhou University, Guiyang, 550025, China.
Induction of autophagic death in cancer cells is one of the promising strategies for the development of anti-cancer therapeutics. In the present study, we designed and synthesized a series of isatin Schiff base derivatives containing thioether structures. After discovering the highly active target compound H13 (IC = 4.
View Article and Find Full Text PDFMolecular docking and MD simulation studies of 4-thiazol-N-(pyridin-2-yl)pyrimidin-2-amine derivatives as novel inhibitors targeted to CDK2/4/6.
J Cancer Res Clin Oncol
June 2024
Department of Breast and Thyroid Surgery, Guangzhou Women and Children's Medical Center, 9 Jinsui Road, Guangzhou, 510623, Guangdong, People's Republic of China.
Purpose: Nowadays, cyclin-dependent kinase 4/6 (CDK4/6) inhibitors have been approved for treating metastatic breast cancer and have achieved inspiring curative effects. But some discoveries have indicated that CDK 4/6 are not the requisite factors in some cell types because CDK2 partly compensates for the inhibition of CDK4/6. Thus, it is urgent to design CDK2/4/6 inhibitors for significantly enhancing their potency.
View Article and Find Full Text PDFStudy of the Molecular Architectures of 2-(4-Chlorophenyl)-5-(pyrrolidin-1-yl)-2-1,2,3-triazole-4-carboxylic Acid Using Their Vibrational Spectra, Quantum Chemical Calculations and Molecular Docking with MMP-2 Receptor.
Pharmaceutics
November 2023
Department of Chemistry, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria.
Article Synopsis
- The study focuses on a newly synthesized anticancer drug based on a 1,2,3-triazole structure, specifically 2-(4-chlorophenyl)-5-(pyrrolidin-1-yl)-2-1,2,3-triazole-4-carboxylic acid.
- Quantum chemical methods were employed to analyze and optimize the drug's molecular structure, confirming its characteristics through theoretical calculations and experimental data like IR and Raman spectroscopy.
- Additionally, molecular docking studies indicated how this drug interacts with specific amino acids in the MMP-2 receptor, highlighting the importance of triazole compounds in forming hydrogen bonds.
Integrated bioinformatics and network pharmacology to explore the therapeutic target and molecular mechanisms of Bailing capsule on polycystic ovary syndrome.
BMC Complement Med Ther
December 2023
Collaborative Innovation Center of Yangtze River Delta Region Green Pharmaceuticals, Zhejiang University of Technology, Hangzhou, Zhejiang, 310014, PR China.
Background: Polycystic ovary syndrome (PCOS) is a complex endocrine and metabolic disorder that is common in women of reproductive age. The clinical features of PCOS include hyperandrogenemia and polycystic ovarian changes. Bailing capsule (BL), a proprietary Chinese medicine that contains fermented Cordyceps sinensis powder, has been applied to treat PCOS.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!