Multi‑Target Drug Discovery and Design for Complex Health Disorders

Cancer, neurodegenerative diseases, diabetes, cardiovascular disorders, multiple sclerosis, and autism, have complex and varied causative factors. Thanks to computational chemistry and modern drug discovery approaches, many potential modulators for multiple targets have been discovered from thousands of compounds. Computational, hybrid chemistry, and AI approaches allow the determination of the association of each drug/compound with its target before laborious work on chemical synthesis and biological testing. These approaches rely mainly on the prior identification of clinically and biologically validated targets. This Perspective will, hopefully, promote understanding and collaboration among clinicians, molecular biologists, AI, and medicinal chemists in drug design for multi target drug discovery and design for complex health disorders.

A key goal of multi target drug discovery is the recognition of new molecular entities that may be of value in the treatment of complex health disorders among patients with chronic diseases. Different approaches have thus been proposed to come up with effective drugs to combat even the complex diseases. Conventional drug discovery approaches focus mainly on producing drugs from screening either natural or synthetic compounds. Our goal is combine several approaches to design and synthesize new multi-targeting drugs.

Hoping this research topic may get the attention of researchers in drug discovery, pharmaceutical industry , and clinicians for a better and realistic approach in treating complex and chronic diseases. This will lead to treat, complex diseases of multifactorial origin with greater efficacy and in less time. Requiring smaller doses for simultaneous targets, multitarget therapies also feature lower toxicity and reduced side effects.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
- Synthesis and evaluation of novel multi-target compounds
- Molecular hybridization: a useful tool in the design of multi-target drugs
- Hybrid compounds as direct multi-target ligands
- Molecular hybridization: a useful tool in the design of new drug prototypes
- Promiscuity and conformations of the ligand and target
- In silico approach to design a multi-target drug
- Compound promiscuity patterns and computational multi-target drug design
- Pharmacophores multi-target drugs designed from existing pharmacophores
- Virtual screening in multi-target drug design: ligand-based and structure-based VS (LBVS and SBVS)