New Frontiers in Nanochemistry: Concepts, Theories, and Trends

Volume 3: Sustainable Nanochemistry

Mihai V. Putz, Mihai V. Putz

• Publisher: Apple Academic Press
• Year: 2020
• ISBN:
  9780429663147
• Edition: 1
• Topic: Biological Sciences
• Subtopic: Science General
• Index: Biological Sciences

The final volume of this new innovative and informative three-volume set explains and explores the essential basic and advanced concepts from various areas within the nanosciences. This volume primarily focuses on increasing awareness of sustainable nanochemistry, meaning the social and economic impact of nanochemistry, in order to mitigate ecological resource depletion and to promote the exploration of nature as a resource for future benefits. This volume adopts a pharmacological lens, examining the multitude of ways in which nano-research can contribute to the development of pharmaceutical drugs and paying particular attention to toxicology and renewable energy within nanochemistry.

Under the vast expertise of the editor, the volume contains 34 entries contributed by renowned international scientists and scholars. The content in this volume covers topics such as anti-HIV agents, ecotoxicology, solar cells and photovoltaic phenomena, spectral-SAR, and more—alphabetically organized and accompanied by equations, figures, and brief letters in order to emphasize the potential applications of the concepts discussed.

General Preface to Volumes 1–3

The nanosciences, just born on the dawn of the 21st century, widely require dictionaries, encyclopedias, handbooks to fulfill its consecration, and development in academia, research, and industry.

Therefore, this present editorial endeavor springs from the continuous demand on the international market of scientific publications for having a condensed yet explicative dictionary of the basic and advanced up-to-date concepts in nanochemistry. It is viewed as a combination (complementing and overlapping) on various notions, concepts, tools, and algorithms from physical-, quantum-, theoretical-, mathematical-, and even biological-chemistry. The definitions given in the integrated volumes are accompanied by essential examples, applications, open issues, and even historical notes on the persons/subjects, with relevant literature and scholarly contributions.

The current mission is to prepare a premiere referential work for graduate students, PhDs and post-docs, researchers in academia, and industry dealing with nanosciences and nanotechnology. From the book format perspective, the volumes are imagined as practical and attractive as possible with about 130 essential terms as coming from about 60 active scholars from all parts of the globe, explaining each entry with a minimum of five pages (viewed as scientific letters/essays or short course about it), containing definitions, short characterizations, uses, usefulness, limitations, etc., and references – while spanning more than 1,600 pages in the present edition. This effort resulted in this unique and up-to-date New Frontiers in Nanochemistry: Concepts, Principles, and Trends, a must for any respected university and the individual updated library! It will also support the future more than necessary decade-editions with new additions in both entries and contributors worldwide!

On the other side, the broad expertise of the editor – in the non-limitative fields of quantum physical-chemical theory, nanosciences and quantum roots of chemistry, computational and theoretical chemistry, quantum modeling of chemical bonding, atomic periodicity and scales of chemical indices, molecular reactivity by chemical indices, electronegativity theory of atoms in molecule, density functionals of electronegativity, conceptual density functional theory, graphene and topological defects of graphenic ribbons, quantitative structure-activity/property relationships (QSAR/QSPR), effector-receptor complex interaction and quantum/logistic enzyme kinetics, and many other related scientific branches – assures that both the educated and generally interested reader in science and technology will be benefited from the book in many ways. They may be listed as:

•  an introduction to general nanochemistry;

•  an introduction to nanosciences;

•  a resource for fast clarification of the basic and modern concepts in multidisciplinary chemistry;

•  inspiration for a new application and transdisciplinary connection;

•  an advocate for unity in natural phenomena at nano-scales, merging between mathematical, physics and biology towards nanochemistry;

•  a reference for both academia (for lessons, essays, exams) as well in R&D industrial sectors in planning and projecting new materials, with aimed properties in both structure and reactivity;

•  a compact yet explicated collection of updated scientific knowledge for general, university, and personal libraries; and

•  a self-contained book for personal, academic, and technological instruction and research.

Accordingly, the specific aims of the present book are:

•  to be a concise and updated source of information on the nanochemistry fields;

•  to comprehensively cover nanosystems: from quantum theory to atoms, to molecules, to complexes and chemical materials;

•  to be a necessary resource for every-day use by students, academics, and researchers;

•  to present informative and innovative contents alike, presented in a systematical and alphabetically manner;

•  to present not only definitions but consistent explicative essays on nanochemistry in a short essay or paper/chapter format; and

•  to be written by leading and active experts and contributors in nanochemistry worldwide.

All in all, the book is aimed to give supporting material for relevant multi- and trans-disciplinary courses and disciplines specific to nanosciences and nanotechnology in all the major universities in Europe, the Americas, and Asia-Pacific, among which nanochemistry is the core for the privileged position in between physics (elementary properties of quantum particles) and biology (manifested properties of bodies by the environment/forces/ substances influences). They may be non-exclusively listed as:

•  Nanomaterials: Chemistry and Physics

•  Introduction to Nanosciences

•  Bottom-Up Technology: Nanochemistry

•  Nanoengineering: Chemistry and Physics

•  Sustainable Nanosystems

•  Ecotoxicology

•  Environmental Chemistry

•  Quantum Chemistry

•  Structural Chemistry

•  Physical Chemistry–Chemical Physics

With the belief that, at least partly, this present editorial endeavor succeeds in the above mission and purposes. The editor of this publishing event heartily thank all the contributors for their dedication, inspiration, insight, and generosity, along with the truly friendly and constructive Publisher, Apple Academic Press (jointly with CRC Press at Taylor & Francis), and especially to the President, Mr. Ashish Kumar, and the rest of the AAP team.

Special Preface to Volume 3: Sustainable Nanochemistry

The present final volume of New Frontiers in Nanochemistry: Concepts, Theories, and Trends addresses the necessity of “resolving” the knowledge limitations with a social and economic impact, which are the main problems of humankind in the second decennium of the 21st century, namely, as the document “Horizon 2020” states, specifically:

•  The “Safe, Ecological and Efficient Energy” problem;

•  The “Longer and Healthier Life” problem.

For this reason, sustainable nanochemistry is referred to as those contributions resolving the research problems that succeed in repositioning, from the fundamental perspective, the matter structure and interaction (photons, electrons, atoms, molecules, biomolecules); however, the approach should give a “salt” rather than merely a “pulse” of quality in life comfort and in exploring the resources of nature for a sustainable future.

For instance, one can describe the chemical–biological interaction and toxicity by the topological and algebraic models as given through the Spectral-SAR dictionary voice, for instance, among other related dictionary entries. Having as the final objective the designing of the new drugs with specific action, from active substances or pharmacophore and generic substances synthesized as a result of some topological projections, various algorithms were developed for better understanding and controlling the mechanism of binding action of ligand: the chemical substance, toxicant, respectively the “target” structure, meaning the structure that is chosen to be structural optimized by the allosteric interaction mode, binds with the receptor (the biologic organism sites, at the cellular level, which can be biomolecules of enzymic type, metabolic activators or an inhibitor. Toxicity is this way characterized by the type of bonding mechanism identified, the innovative algorithms correlating the ligand-receptor interaction, and the substrate-enzyme affinity, by reformulating the problem of quantitative structure-activity (biological), QSAR, for instance by the algebraic approach with Spectral-SAR variant.

Ultimately, one may consider the “semi-molecules” with simple conjugate bonds broken in such manner that can be able to form molecular chains with primary and/or secondary branches, more adapted to the one similar with “lock-and-key” bond mechanism in accord with the Fisherian principle of the drug; this way it was made the essential step in bringing from virtual a new molecule considered only topo-computational “decomposed” (SMILES— Simplified Molecular-Input Line-Entry System type) on the level of “real” conceptual-interaction mechanism and bonding by lipo-cellular transduction under this fragmentary form (see the SMILES entry in this volume).

Other promising QSAR and 3D-QSAR with high prediction capacity are focused on toxicological potential (high in anti-HIV composition and for any other processes of cellular apoptosis in different degenerative diseases, as in arteriosclerosis, Alzheimer type, etc.), contributing to the so-called functional medicine by the proposed pharmacotoxicology and pharmacodynamics, conceptual-computational but also with synthesis perspectives of a pharmaceutics laboratory.

In the same spirit, the other included voices of this third and final volume of the multi-volume package dedicated to New Frontiers in Nanochemistry: Concepts, Theories, and Trends unfolds the topological (so applicative) themes relevant to it, accordingly with the specifically sustainable nano-research (see the first paragraph). They all came from eminent international scientists and scholars and span the A-to-V sustainable nanochemistry (toxicology and renewable energy) entries such as: anti-HIV and anti-carcinogenic agents; drug development; computational bio-, eco-, pharmacology; ecotoxicology; (logistic) enzyme kinetics; “digitalized” structure-activity relationships; sterility and chemical modeling; solar cells and photovoltaic phenomena; molecular crowding and molecular (van der Waals) interaction; among many more.

This third volume of the 3-volume New Frontiers in Nanochemistry: Concepts, Theories, and Trends contains about 34 chapters from contributors coming from three continents (Europe, America, and Asia), and from six countries (USA, India, Turkey, Spain, Germany, and Romania) in multiple first-rate explicative dictionary voices. Let’s hope they will be heard worldwide and will positively (in an ecolo-progressist manner) influence the 21st-century macro-destiny of the Earth from the nano-sustainable perspective!

Fugit irreparabile tempus!

Heartily yours,

—Mihai V. Putz

(Timisoara, Romania)

CHAPTER 1

Anti-HIV Agents

BOGDAN BUMBĂCILĂ¹ and PUTZ^1,2

¹Laboratory of Computational and Structural Physical Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, Faculty of Chemistry, Biology, Geography at West University of Timișoara, Pestalozzi Street No. 16, Timișoara, RO–300115, Romania

²Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter, Dr. A. Paunescu Podeanu Str. No. 144, RO–300569 Timișoara, Romania, Tel.: [phone], Fax: [phone], E-mail: [email protected]; [email protected]

1.1 DEFINITION

Human im...

Table of contents

• Cover
• Half Title
• Title Page
• Copyright Page
• About the Editor
• Table of Contents
• Contributors
• Abbreviations
• General Preface to Volumes 1–3
• Special Preface to Volume 3: Sustainable Nanochemistry
• 1. Anti-HIV Agents
• 2. Biopolymers
• 3. Cancer and Anticancer Activity
• 4. Cancer/Anti-Cancer Chemotherapy: Pharmacological Management
• 5. Cell Cycle
• 6. Classification Models Using Decision Tree, Random Forest, and Moving Average Analysis
• 7. Colorants, Pigments, and Dyes
• 8. Cuboctahedron Model of Atomic Mass Based on a Dual Tetrahedral Coordinate System
• 9. Diabetes Mellitus/Anti-DM Pharmacological Management
• 10. Drug Development
• 11. Electrochemical Methods for Metal Recovery
• 12. Free-Wilson Model
• 13. HIV Infection/AIDS/Anti-HIV and AIDS: Pharmacological Management
• 14. HIV-Integrase
• 15. Köln Model as a Toxicological Procedure for (Some) Metals
• 16. Köln Model as a Toxicological Procedure for Oils and Derivatives
• 17. Logistic Enzyme Kinetics
• 18. Minimal Steric Difference
• 19. Minimal Topological Difference
• 20. Macromolecular Crowding
• 21. Polycyclic Aromatic Hydrocarbons (PAHs)
• 22. Pendentancy-Based Molecular Descriptors for QSAR/QSPR Studies
• 23. Photovoltaic System
• 24. Protein Surface
• 25. Radiation (Induced) Synthesis
• 26. Receptor Binding
• 27. SMILES
• 28. Solar Cell
• 29. Spectral-SAR
• 30. Stem Cells
• 31. Steric Taft Parameters
• 32. Sterimol Verloop Parameters
• 33. Superaugmented Eccentric Connectivity Indices and Their Significance in Drug Discovery Process
• 34. van der Waals Molecular Volume
• Index