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Molecular Nano-Architectures 2.0: Chemistry and Physics

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 9992

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Special Issue Editor

Dr. Mihai V. Putz

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Guest Editor

1. Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, West University of Timisoara, Str. Pestalozzi 16, 300115 Timisoara, Romania
2. Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter–INCEMC–Timisoara, Str. Dr. Aurel Podeanu 144, 300569 Timișoara, Romania
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Once, the XXI century was predicted to belong to Faith, then to Biology, then to Informatics and Communication. Yet, the living reality hardly orients the present and forthcoming humankind needs on sustainable/healthy chemicals, and on material sciences, nano-integrated systems, nano-everything, from atoms, molecules to proteins, cells and their interaction having at the horizon the nano-medicine. However, facing such reality the basic grounded principles of physics sand chemistry are put to work at nano-scale, while discovering the “larger bottom room” with each new achievement, either theoretically or by experimental methods: from defective topologies of graphene to spine exo-functionalization of fullerene (mimicking coronaviruses), to negative surfaces of nanotori and allied carbon extended structures, just to name a few already basic nano-systems; to the nano-implants, laser ablation, cryogenic, baric, ultrasound and hyphenated techniques – all put at work towards artificially (i.e. smart/intelligent) synthesis and functionalization of novel materials, either hetero by stacking or in matrix ablation – to enhance the quantum causes and novel adaptive effects – at the distance of a triggering of a molecular switch or a molecular shuttle (viz. the molecular machines and the molecular interlocked molecules, etc.), etc. Accordingly, I warmly invite you to contribute either on fundamental and/or applicative sides of these challenged and necessary developments in post-modern nano-chemistry and nano-materials’ sciences as based on ground and groundbreaking physical-chemistry and chemical-physics principles of atoms, molecules and of their multi-scaled spaces of bondings and reactivity.

Prof. Dr. Mihai V. Putz
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

molecular physics
chemical bonding and reactivity
nanolandia: direct graphs and negative surfaces
graphene, fulerene, nanotori
molecular interlocked molecules
nanomaterials and methods
nanotechnology: smart/inteligent systems

Published Papers (3 papers)

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Research

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21 pages, 6805 KiB

Open AccessArticle

SARS-CoV-2 Spike Protein Interaction Space

by Claudiu N. Lungu and Mihai V. Putz

Int. J. Mol. Sci. 2023, 24(15), 12058; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms241512058 - 27 Jul 2023

Viewed by 1332

Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a +sense single-strand RNA virus. The virus has four major surface proteins: spike (S), envelope (E), membrane (M), and nucleocapsid (N), respectively. The constitutive proteins present a high grade of symmetry. Identifying a binding site is difficult. The virion is approximately 50–200 nm in diameter. Angiotensin-converting enzyme 2 (ACE2) acts as the cell receptor for the virus. SARS-CoV-2 has an increased affinity to human ACE2 compared with the original SAR strain. Topological space, and its symmetry, is a critical component in molecular interactions. By exploring this space, a suitable ligand space can be characterized accordingly. A spike protein (S) computational model in a complex with ACE 2 was generated using silica methods. Topological spaces were probed using high computational throughput screening techniques to identify and characterize the topological space of both SARS and SARS-CoV-2 spike protein and its ligand space. In order to identify the symmetry clusters, computational analysis techniques, together with statistical analysis, were utilized. The computations are based on crystallographic protein data bank PDB-based models of constitutive proteins. Cartesian coordinates of component atoms and some cluster maps were generated and analyzed. Dihedral angles were used in order to compute a topological receptor space. This computational study uses a multimodal representation of spike protein interactions with some fragment proteins. The chemical space of the receptors (a dimensional volume) suggests the relevance of the receptor as a drug target. The spike protein S of SARS and SARS-CoV-2 is analyzed and compared. The results suggest a mirror symmetry of SARS and SARS-CoV-2 spike proteins. The results show thatSARS-CoV-2 space is variable and has a distinct topology. In conclusion, surface proteins grant virion variability and symmetry in interactions with a potential complementary target (protein, antibody, ligand). The mirror symmetry of dihedral angle clusters determines a high specificity of the receptor space. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures 2.0: Chemistry and Physics)

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Review

Jump to: Research

15 pages, 5442 KiB

Open AccessReview

Recent Advances in Nanoparticle-Mediated Co-Delivery System: A Promising Strategy in Medical and Agricultural Field

by Mingshan Li, Xiaowei Sun, Meizhen Yin, Jie Shen and Shuo Yan

Int. J. Mol. Sci. 2023, 24(6), 5121; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms24065121 - 07 Mar 2023

Cited by 9 | Viewed by 2377

Abstract

Drug and gene delivery systems mediated by nanoparticles have been widely studied for life science in the past decade. The application of nano-delivery systems can dramatically improve the stability and delivery efficiency of carried ingredients, overcoming the defects of administration routes in cancer therapy, and possibly maintaining the sustainability of agricultural systems. However, delivery of a drug or gene alone sometimes cannot achieve a satisfactory effect. The nanoparticle-mediated co-delivery system can load multiple drugs and genes simultaneously, and improve the effectiveness of each component, thus amplifying efficacy and exhibiting synergistic effects in cancer therapy and pest management. The co-delivery system has been widely reported in the medical field, and studies on its application in the agricultural field have recently begun to emerge. In this progress report, we summarize recent progress in the preparation and application of drug and gene co-delivery systems and discuss the remaining challenges and future perspectives in the design and fabrication. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures 2.0: Chemistry and Physics)

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21 pages, 727 KiB

Open AccessReview

Current Molecular Combination Therapies Used for the Treatment of Breast Cancer

by Yiling Wang and Audrey Minden

Int. J. Mol. Sci. 2022, 23(19), 11046; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms231911046 - 20 Sep 2022

Cited by 19 | Viewed by 5595

Abstract

Breast cancer is the second leading cause of death for women worldwide. While monotherapy (single agent) treatments have been used for many years, they are not always effective, and many patients relapse after initial treatment. Moreover, in some patients the response to therapy becomes weaker, or resistance to monotherapy develops over time. This is especially problematic for metastatic breast cancer or triple-negative breast cancer. Recently, combination therapies (in which two or more drugs are used to target two or more pathways) have emerged as promising new treatment options. Combination therapies are often more effective than monotherapies and demonstrate lower levels of toxicity during long-term treatment. In this review, we provide a comprehensive overview of current combination therapies, including molecular-targeted therapy, hormone therapy, immunotherapy, and chemotherapy. We also describe the molecular basis of breast cancer and the various treatment options for different breast cancer subtypes. While combination therapies are promising, we also discuss some of the challenges. Despite these challenges, the use of innovative combination therapy holds great promise compared with traditional monotherapies. In addition, the use of multidisciplinary technologies (such as nanotechnology and computer technology) has the potential to optimize combination therapies even further. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures 2.0: Chemistry and Physics)

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