In the current medical era, human health is facing numerous challenges such as cancer, cardiovascular diseases, and infectious diseases like HIV, MDR-tuberculosis, and malaria. Thus, the therapeutic arsenal for several diseases needs to be enriched with novel efficient and safe small molecules that can fight against such diseases.

The development of more effective drugs for treating patients with several diseases had been a major human endeavour over the past 50 years. While the 21st century has produced some promising new directions with plenty of approved drugs, the development of novel robust and viable drug candidates has been saddled with a higher attrition rate due to narrow therapeutic windows or suboptimal efficacy. Subsequently, there is an urgent need to update and modify drug leads from a medicinal chemistry point of view and design drugs to fulfil more effective therapies for human diseases.

To that end, experts in all areas of drug discovery and medicinal chemistry are warmly invited to contribute in this Special Issue to highlight the present state-of-the-art and to report and share their recent achievements in drug design and development. The current Special Issue aims to collect original research articles as well as reviews that disclose the most recent advances in the discovery of natural, semisynthetic, or synthetic small molecules that show promising potential as drug leads for different therapeutic targets. Moreover, this research topic deals with manuscripts concerning with applications of drug targeting and nanotechnology approaches in drug development. This Special Issue welcomes articles that address drug repositioning and that describe the utilization of different approaches of chemoinformatics in Ligand-Based and Structure-Based drug design, such as molecular dynamics simulations, molecular docking, and pharmacophore.

Potential topics include but are not limited to the following:

• Drug design
• Pharmaceutical organic synthesis
• Isolation of biologically active natural products
• Development of semisynthetic small molecules
• Nanotechnology applications in medicinal chemistry
• Applications of molecular dynamics simulations and molecular docking in drug design
• New methodologies in organic chemistry
• Application of in silico drug repurposing in drug design and development
• Design and synthesis of novel anticancer agents
• Design and synthesis of novel antimicrobial agents
• Design and synthesis of novel CNS-acting agents
• Applications of drug targeting approaches