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The Role of Chemoinformatics in Modern Drug Discovery and Development
Published in Devrim Balköse, Ana Cristina Faria Ribeiro, A. K. Haghi, Suresh C. Ameta, Tanmoy Chakraborty, Chemical Science and Engineering Technology, 2019
Chemicals are important in cellular function. This has led to the emergence of fields like Chemical Biology, Chemoinformatics, and latest being Systems Chemistry and Systems Chemical Biology. Chemoinformatics has contributed in various aspects like descriptors and chemical structure database retrieval, linear notations, canonicalization, multidimensional scaling, etc. to name a few. One of the major contributions of chemoinformatics is in the field of modern drug discovery and development. This field unites chemical information on drug compounds and biological information on drug targets. The methods in this review are being used in the drug discovery process and by far have been expatiated the process. This review primarily focuses on drug discovery issues of traditional methods and modern drug discovery systems.
Advances of nanotechnology in cancer therapy
Published in Anil K. Sharma, Raj K. Keservani, Rajesh K. Kesharwani, Nanobiomaterials, 2018
Urmila Jarouliya, Raj K. Kesharwani, Rajesh K. Kesharwani
The quantum dot (QD) is defined as an artificially structured system with the capacity to load electrons. It has special physical and chemical properties that differentiate it from other naturally occurring biogenic and anthropogenic nanoparticles. QDs are one type of nanoparticles (NPs) having three characteristic properties: semiconductors, zero-dimension, and strong fluorescence. Although semiconductor QDs are single crystals with diameters of a few nanometers, their sizes be precisely controlled by the duration, temperature, and ligand molecules during the synthetic processes. The well-controlled synthetic process yields QDs with composition and size-dependent absorption and emission (Liu et al., 2013). The specific properties of QDs enable them with wide applications in chemistry, chemical biology and biomedicine. In the past decade, QDs have been broadly applied in fluorescence resonance energy transfer (FRET) analysis, gene technology, fluorescent labeling of cellular proteins, cell tracking, in vivo animal imaging and tumor biology investigation. Their unique optical properties, such as high brightness, long-term stability, simultaneous detection of multiple signals and tunable emission spectra, make them appealing as potential diagnostic and therapeutic systems in cancer biology (Han et al., 2013). These properties are most important for improving the sensitivity of molecular imaging and quantitative cellular analysis by 1–2 orders of magnitude. In this section, we will discuss the QDs in tumor imaging and therapy.
Functional Nano-Bioconjugates for Targeted Cellular Uptake and Specific Nanoparticle–Protein Interactions
Published in Grunwald Peter, Biocatalysis and Nanotechnology, 2017
Sanjay Mathur, Shaista Ilyas, Laura Wortmann, Jasleen Kaur, Isabel Gessner
Since its introduction by Sharpless and co-workers, the term “click chemistry” is known as one of the most versatile and modular approaches to couple two reactive partners in a facile, selective, reliable and high yield reaction under mild conditions (Kolb et al., 2001). Meanwhile, click chemistry has become one of the most common and reliable methods to link molecules in a covalent fashion and is finding ever-increasing applications in a variety of disciplines including the chemistry of nanomaterials, chemical biology, drug delivery, and medicinal chemistry (Binder, 2008; Hou et al., 2012; Kolb and Sharpless, 2003; Neibert et al., 2013). Typical examples of click chemistry reactions include cycloaddition reactions, such as the 1,3-dipolar family, and hetero Diels–Alder reactions, nucleophilic ringopening reactions of epoxides and aziridines, carbonyl reactions such as formation of hydrazones, Michael additions, and cycloaddition reactions (Jùrgensen, 2000; Adolfsson et al., 1999; Kolb et al., 1994).
Synthesis of symmetric diaryl disulfides using odorless and easily available phenyl dimethylcarbamodithioates as organosulfur sources
Published in Journal of Sulfur Chemistry, 2023
Jie Ma, Zhi-Ying Gong, Zhi-Bing Dong
Disulfides are ubiquitous structural motifs in chemical biology [1–3], natural products [4], pharmaceuticals [5], food chemistry [6–13]. Pharmacists use disulfide blocks as important fragments in new drugs discovery [14,15], as well as prodrugs for drug delivery [16–18]. For example, as an anti-alcoholic drug, disulfram can be used to treat chronic alcoholism, pyritinol hydrochloride is for the treatment of musculoskeletal rheumatoid arthritis, and lipoic acid is normally for diabetic neuropathy [19] (Figure 1). In addition, disulfides have applications used as efficient polydentate ligands for designing metal complexes [20], crystalline metal chalcogenide clusters [21], versatile building blocks for organic synthesis [22], biological sensors, rechargeable batteries, as well as rubber vulcanization accelerator [23,24].
Interaction of pseudohalides copper(II) complexes of hydrazide ligand with DNA: synthesis, spectral characterization, molecular docking simulations and superoxide dismutase activity
Published in Inorganic and Nano-Metal Chemistry, 2022
Abhay K. Patel, Neetu Patel, R. N. Jadeja, S. K. Patel, R. N. Patel, S. Kumar, R. Kapavarapu
The interactions between metal complexes and deoxyribonucleic acid (DNA) are of great importance, owing to their applications in biology and medicines.[1,2] In the meantime, DNA remains a biological target of considerable interest for the design of therapeutic drugs. The intelligence to interact with DNA has been evaluated by various factors like coordination around metal center and nature of ligand. The low molecular weight metal complexes have the potential to modify biochemical functions. Therefore, chemical biology, pharmacology and medicines are interconnected. Hydrazone complexes of transition metal complexes are known to furnish useful models for the illumination of the mechanism of enzyme inhibition of hydrazine derivatives[3] and their probable pharmacological applications.[4] Furthermore, hydrazone complexes have been studied for many years as a result of their antitumor and antibacterial activities.[5] In recent times, it is established that such potential ligands can act as effective catalysts toward the alkene epoxidation[6] and as binders to transition metals.[7]
The effects of synthesized silver nanowires on the structure and esterase-like activity of human serum albumin and their impacts on human endometrial stem cells
Published in Inorganic and Nano-Metal Chemistry, 2022
Azadeh Hekmat, Shadie Hatamie, Ali Akbar Saboury
In human blood plasma, drugs are mostly transported by human holo-transferrin (HTF) and HSA.[7] Human serum albumin (HSA) is a helical triple-domain structure protein that contains 585 amino acids in its single polypeptide chain.[8,9] The study of the interaction between nanomaterial and HSA has been a great area of research in chemical biology and pharmacology. HSA has a high affinity to reversibly bind with a large range of exogenous and endogenous nanomaterials for example nanodiamonds,[8] berberine nanoparticles,[7] and nano-curcumin.[10] Binding of a nanomaterial to HSA, cause an increased nanomaterial solubility in plasma as well as decreased toxicity. This binding can affect nanomaterial distribution and elimination.[11] However, the binding of the nanomaterial with HSA could alter the intramolecular forces that are responsible for stabilizing the HSA conformation. Subsequently, the investigation of the binding induced structural variations in the secondary structure of biomolecules in vitro upon interaction with nanomaterials remains important in terms of determining their biocompatibility in vivo.[12]