Abstract
The early and late development of new anticancer drugs, small molecules or peptides can be slowed down by some issues such as poor selectivity for the target or poor ADME properties. Computer-aided drug design (CADD) and target drug delivery (TDD) techniques, although apparently far from each other, are two research fields that can give a significant contribution to overcome these problems. Their combination may provide mechanistic understanding resulting in a synergy that makes possible the rational design of novel anticancer based therapies. Herein, we aim to discuss selected applications, some also from our research experience, in the fields of anticancer small organic drugs and peptides.
Highlights
Experimental tests indicated that the peptide can really hinder the protein-protein interactions, they pointed out that this effect is mainly linked to the presence of a free cysteine in the peptide suggesting that the observed effect could be due to the formation of a covalent B and T lymphocyte attenuator (BTLA)-peptide complex and not to the formation of a complex with the same structure observed in the X-ray experiments
This goal can be pursued by the identification of highly selecting compounds or developing strategies that maximize drug concentration in tumor compared to healthy tissue
The examples discussed in this review demonstrate that computational chemistry is becoming more and more important in improving the potency and selectivity of anticancer drugs and that advanced drug delivery techniques can significantly contribute to the development of new therapeutic approaches
Summary
Despite huge advances in the development of novel therapeutic approaches, cancer is one of the leading causes of death worldwide; every year millions of people are diagnosed with oncological pathologies [1] and more than half of them will die from it [2]. Synthesis and the subsequent biological tests are the heart of the anticancer drug development process, two other research fields, apparently far from each other, such as computational chemistry and drug delivery, can significantly contribute to the success of new therapeutic strategies. We will present and discuss some selected examples, including some from our research experience: (1) to make more evident the real impact of computational chemistry and drug delivery techniques in the anticancer therapies0 development and (2) to explain how these two disciplines can directly interact. We wish that this review could help scientists from other research fields e.g., medicinal chemists or pharmacologists to interact with experts in computational chemistry or drug delivery to significantly contribute to the design and development of innovative therapeutic approaches
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