Dear Colleagues,

Cancer is characterized by an abnormal proliferation of tumor cells in the body, resistance to cell death, and other hallmarks that lead to the development of a tumor mass with potential to metastasize and spread to the body. Many of the drugs that are currently used in therapeutics originate from natural compounds. More than 60% of the agents available to treat cancer are connected to natural sources. Examples include vincristine, vinblastine, podophyllotoxin, and paclitaxel. These pluripotent stem cells are the main culprits of tumor resistance to chemotherapy. Today, there are many antineoplastic agents used in clinical practice that have developed severe side effects and are also responsible for the alteration of molecular mechanisms leading to drug resistance. Therefore, identification of new therapeutical targets and the characterization of molecular mechanisms underlying cancer progression and chemoresistance represent an emerging issue in the oncology field.

In the current drug discovery and development programme, structural and mechanistic enzymology is playing a crucial role by making enzymes potential drug targets. One of the alternative methods is computational and numerical simulation. Enhancing this method has become more and more attractive, and required, in different scientific fields because of its widespread application and its great potential benefits to the research community. Presently, in drug design, prediction and elucidation of bimolecular targets is possible, although their interactions with other molecules and mechanisms of action are unknown.

Topics such as bio- and chemo-informatics, small molecules, machine learning, peptide drugs, and modulators may help in improving the knowledge and development of new treatments. The discussion around using novel disease-specific proteins/peptides/toxins/antibodies along with currently available approved drugs as combinatorial treatments will also be of interest in this context in both the medical and engineering communities because of its non-invasive character.

Therefore, the aims of this Issue cover the areas of medicinal chemistry, including current developments in rational drug design, synthetic and bioorganic chemistry, combinatorial chemistry, compound diversity measurements, drug absorption, distribution, metabolism, new and emerging drug targets, natural products, and structure–activity relationships. This Special Issue will publish original research and review papers on recent advances in the medicinal chemistry of small molecules, mechanisms of action, and their application in clinical practices for treating of cancer diagnosis and treatment. This Special Issue focuses on natural compounds as scaffolds for the discovery of new anticancer drugs. We welcome submissions covering, but not limited to, the following subtopics:

• Isolation and identification of bioactive compounds from natural sources;
• Biological activity of known or previously isolated natural compounds;
• In vitro and in vivo assays;
• Mechanism of action of natural compounds;
• Drug design and drug synthesis;
• Machine learning, MD simulations, QSAR, rational drug design.

Dr. Dharmendra K. Yadav
Guest Editor

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• drug targets
• biomarkers
• molecular diagnostics
• protein–ligand interactions
• target identification and drug discovery