Quantum Chemistry Methods for Oncological Drugs
- 1st Edition - February 29, 2024
- Imprint: Elsevier Science
- Author: Eudenilson L. Albuquerque
- Language: English
- Paperback ISBN:9 7 8 - 0 - 4 4 3 - 1 5 5 3 0 - 7
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 1 5 5 3 1 - 4
Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of… Read more
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Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions. It provides a theoretical/computational framework based on quantum chemistry and addresses key questions in which detailed analysis and precise predictions are always required.
The sophisticated molecular recognition of various natural biological materials has been used in the formation of a complex network of structures potentially useful for a variety of pharmaceutical applications. They offer solutions to many of the obstacles that need to be overcome, with accuracy not feasible with the technologies usually available in materials science. Important common challenges presented in this book are aspects related to the biology of cancer using our immunological checking points, specialized proteins that act as brakes in the immune system, allowing it to recognize and attack more efficiently only the cancer cells, avoiding the destruction of healthy cells as in conventional chemotherapy and radiotherapy treatments.
This book is devoted to this burgeoning area of Nanobiotechnology for oncological drugs and will be valuable in covering the new developments that have occurred in the last decade or so. It is aimed at graduate students, faculty members and other researchers in physics, chemistry, biology, pharmacology, and medicine.
- Comprehensive and up-to-date account of the main physical, chemical, biological, and pharmaceutical properties of oncological drugs and their interactions, using a theoretical/computational framework based on quantum chemistry
- Focuses on an exciting and dynamic area of research, not only in the academic world but also in the Nanobiotechnology industry
- Strong multidisciplinary content: the immediate future of pure and applied scientific research undoubtedly points to the interconnection and complementarity between different areas
Graduate students, faculty members and other researchers in physics, chemistry, biology, pharmacology, and medicine. It will be useful in providing instructional material in these areas, as a review of the field of study, and/or as a comprehensive reference. It is not primarily intended as a course textbook, but it could be used as such for graduate level courses on specialized topics in related areas
PART I: QUANTUM CHEMISTRY: A REVIEW
Chapter 1: From classical to quantum physics (draft ready)
1.1 Classical Physics
1.1.1 Aristotelian Science
1.1.2 Galileo’s Ideas
1.1.3 Newtonian Mechanics
1.2 Failures of Classical Physics
1.2.1 Blackbody Radiation
1.2.2 The Photoelectric Effect
1.2.3 The Compton Effect
1.3 The Old Quantum Physics
1.3.1 Wilson-Sommerfeld Quantization Rule
1.3.2 1D Simple Harmonic Oscillator
1.3.3 The Hydrogen Atom
Chapter 2: Main theoretical results
2.1 Hamilton equations
2.2 Schrödinger equation
2.3 Born-Oppenheimer approximation
2.4 Chemical bonds
2.5 Many-particle systems
Chapter 3: Computational approach
3.1 Density functional theory (DFT)
3.2 Kohn-Sham (KS) approach
3.3 Exchange-correlation (XC) functionals
3.4 Basis sets
3.5 Molecular Fractional with Conjugate Caps (MFCC) method
3.6 Conclusions
PART II: IMMUNE-ONCOLOGICAL DRUGS
Chapter 4: Cancer Immunotherapy
4.1 Introduction
4.2 The human immune system
4.3 The immune checkpoint proteins
4.4 Main immune-oncological drugs
4.5 Conclusions
Chapter 5: Immune-oncological drug Atezolizumab
5.1 Introduction
5.2 Materials and Methods
5.2.1 Crystallographic Structure
5.2.2 Quantum interaction energies
5.3 Main Results and Discussions
5.3.1 PD-1/Atezolizumab recognition surface
5.3.2 Electrostatic potential isosurfaces
5.5 Conclusions
Chapter 6: Immune-oncological drug Nivolumab
6.1 Introduction
6.2 Materials and Methods
6.2.1 Drug-Receptor Complex Data
6.2.2 Quantum interaction energies
6.3 Main Results and Discussions
6.3.1 PD-1/Nivolumab recognition surface
6.3.2 PD-1/PD-L1 recognition surface
6.4 Conclusions
Chapter 7: Immune-oncological drug Pembrolizumab
7.1 Introduction
7.2 Materials and Methods
7.2.1 X-ray crystallographic data
7.2.2 Quantum interaction energies
7.3 Main Results and Discussions
7.3.1 PD-1/Pembrolizumab recognition surface
7.3.2 Electrostatic potential isosurfaces
7.4 Conclusions
Chapter 8: Immune-oncological drug Ipilimumab
8.1 Introduction
8.2 Materials and Methods
8.2.1 PDB structure
8.2.2 Quantum interaction energies
8.3 Main Results and Discussions
8.3.1 CTLA-4/Ipilimumab recognition surface
8.3.2 Electrostatic potential isosurfaces
8.4 Conclusions
Chapter 9: Optoelectronics properties
9.1 Introduction
9.2 Materials and Methods
9.2.1 Optoelectronics formalism
9.3 Main Results and Discussions
9.3.1 Optical Absorption Spectra
9.3.2 Raman Spectra
9.5 Conclusions
PART III: TRANSVERSE ONCOLOGICAL DRUGS
Chapter 10: Introduction
10.1 Treatments
10.2 Computational quantum chemistry as a therapeutic alternative
10.3 Conclusions
Chapter 11: Oncological drugs complexed with the Human Serum Albumin (draft ready)
11.1 Introduction
11.2 Materials and Methods
11.2.1 Anticancer drugs in complex with HAS
11.2.2 Molecular structures of three isolated anticancer drugs
11.2.3 Quantum binding Interaction
11.3 Main Results and Discussions
11.3.1 Complex HSA/isolated anti-cancer drugs
11.3.2 Complex HSA/multi-drug system
11.3.3 Electrostatic potential isosurfaces
11.6 Conclusions
Chapter 12: Anti- Breast cancer oncological drugs
12.1 Introduction
12.2 Materials and Methods
12.2.1 Estrogen receptors (ERs)
12.2.2 Estrogen receptor ERα and its agonists
12.2.3 Estrogen receptor ERα and its antagonists
12.3 Main Results and Discussions
12.3.1 Selective estrogen receptor modulators (SERMs)
12.3.2 Energetic description of cilengitide bound to integrin
12.4 Conclusions
Chapter 13: Anti-Prostate cancer oncological drugs
13.1 Introduction
13.2 Materials and Methods
13.2.1 Androgen receptors (AR)
13.2.2 Chemical structures
13.2.3 Quantum interaction energies
13.3 Main Results and Discussions
13.3.1 T877A mutation in prostate cancer
13.3.2 Energetic Profiles
13.4 Conclusions
PART IV: LOOKING AHEAD
Chapter 14: The future of the oncological drugs
14.1 The cancer biology
14.2 Some open questions
14.3 Conclusions
- Edition: 1
- Published: February 29, 2024
- Imprint: Elsevier Science
- Language: English
EA
Eudenilson L. Albuquerque
Eudenilson L. Albuquerque is Professor of Physics and Biophysics, at the Department of Biophysics, UFRN, Brazil, where he served as Dean for Research and Graduate Studies (1987-1991). He has previously co-authored the books Polariton in Periodic and Quasiperiodic Structures (Elsevier, 2004) and Quantum Chemistry Simulation of Biological Molecules (Cambridge University Press, 2021).
Affiliations and expertise
Universidade Federal do Rio Grande do Norte (UFRN), Natal-RN, BrazilRead Quantum Chemistry Methods for Oncological Drugs on ScienceDirect