Opening book details…
Can I read Cyclohexane-1,3-dione Derivatives as Future Therapeutic Agents for NSCLC: QSAR Modeling, In Silico ADME-Tox Properties, and Structure-Based Drug Designing Approach on EtoBox?
Cyclohexane-1,3-dione Derivatives as Future Therapeutic Agents for NSCLC: QSAR Modeling, In Silico ADME-Tox Properties, and Structure-Based Drug Designing Approach by Ossama Daoui; Souad Elkhattabi; Mohamed Bakhouch; Salah Belaidi; Richie R. Bhandare; Afzal B. Shaik; Suraj N. Mali; Samir Chtita is a Engineering article available to read on EtoBox.
What is Cyclohexane-1,3-dione Derivatives as Future Therapeutic Agents for NSCLC: QSAR Modeling, In Silico ADME-Tox Properties, and Structure-Based Drug Designing Approach about?
The abnormal expression of the c-Met tyrosine kinase has been linked to the proliferation of several human cancer cell lines, including non-small-cell lung cancer (NSCLC). In this context, the identification of new c-Met inhibitors based on heterocyclic small molecules could pave the way for the development of a new cancer therapeutic pathway. Using multiple linear regression (MLR)-quantitative structure–activity relationship (QSAR) and artificial neural network (ANN)-QSAR modeling techniques, we look at the quantitative relationship between the biological inhibitory activity of 40 small molecules derived from cyclohexane-1,3-dione and their topological, physicochemical, and electronic properties against NSCLC cells. In this regard, screening methods based on QSAR modeling with density-functional theory (DFT) computations, in silico pharmacokinetic/pharmacodynamic (ADME-Tox) modeling, and molecular docking with molecular electrostatic potential (MEP) and molecular mechanics-generalized Born surface area (MM-GBSA) computations were used. Using physicochemical (stretch–bend, hydrogen bond acceptor, Connolly molecular area, polar surface area, total connectivity) and electronic (total
Who reads Cyclohexane-1,3-dione Derivatives as Future Therapeutic Agents for NSCLC: QSAR Modeling, In Silico ADME-Tox Properties, and Structure-Based Drug Designing Approach?
It is typically read by researchers, students, and practitioners in Engineering.
- Author
- Ossama Daoui; Souad Elkhattabi; Mohamed Bakhouch; Salah Belaidi; Richie R. Bhandare; Afzal B. Shaik; Suraj N. Mali; Samir Chtita
- Publisher
- American Chemical Society (ACS)
- Published
- 2023
- Language
- EN
- Field
- Engineering (Physical Sciences)