Cancer, cardiovascular disease, and infectious diseases like HIV, MDR-tuberculosis, and malaria are just a few of the challenges that contemporary medicine has to deal with when it comes to human health. In order to tackle a wide range of diseases, new, effective, and safe small molecules must be added to the current therapeutic arsenal of small molecules. Over the previous half-century, significant progress has been made in the field of pharmaceutical research in order to better treat a wide range of medical conditions. Due to short therapeutic windows or ineffective efficacy, the discovery of new robust and viable drug candidates has had a higher attrition rate in the twenty-first century than in previous centuries. There is a compelling need to update and adapt medicinal chemistry leads, as well as to build pharmaceuticals that would enable more effective treatment of different diseases.
A Research Topic dedicated to drug discovery is a great opportunity for researchers in all domains of drug design and development to showcase their most recent achievements. Research articles and reviews summarizing the most recent findings in the discovery of small molecule drug leads from natural, semi-synthetic, and synthetic sources will be included in this Research Topic. Drug targeting and nanotechnology approaches for drug development are also included in this study area. Moreover, identification of the lead compounds via computational studies including focusing on how molecular docking, Ligand-Based and Structure-Based drug design can be used to improve the repositioning of existing drugs.
The objective is to keep the main body of the paper short while yet providing extensive information that improves the repeatability and availability of the study presented. NMR spectra or regular substrate preparations are examples (but not limited to). All novel entities must be thoroughly characterized using acceptable analytical procedures that provide adequate proof of composition, structure, and purity. Elemental analysis or other relevant procedures should be used to verify the identification and bulk purity of compounds and materials. Experimental validation is required for manuscripts that primarily discuss computational analyses. A sufficient number of novel compounds should be included and addressed in QSAR modelling. Authors should provide enough information to enable computational techniques to be replicated and evaluated in other labs, much as chemical and biological procedures.
We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• The development, synthesis, chemical characterization, and biological evaluation of new compounds against biological targets of therapeutic, diagnostic, or theranostic relevance, as well as the evaluation of their physicochemical and pharmacokinetic characteristics
• Isolation and biological characterization of specific phytochemical and/or their semisynthetic derivatives from herbal plants
• Hit-to-lead studies that result in considerable potency, physicochemical, and/or pharmacokinetic property optimization
• Studies using computational, molecular biology, and/or structural biology to reveal the structure and function of biological targets of therapeutic, diagnostic, or theranostic interest, as well as their interactions with known or novel compounds, allowing for the rational design of optimised ligands
• For repositioning purposes, computational and biological investigations of established medicines or their compounds that explore their interaction with new biological targets
• Medical chemistry-relevant novel synthetic, computational, or biological techniques
• Materials development and application for medicinal chemistry applications such as drug delivery and drug targeting
• Manuscripts that report on the biological assessment of combinations of substances, such as plant extracts, or solely pharmacological studies that investigate further into the conventional action of well-established medications, will not be accepted for publication in this Research Topic
Cancer, cardiovascular disease, and infectious diseases like HIV, MDR-tuberculosis, and malaria are just a few of the challenges that contemporary medicine has to deal with when it comes to human health. In order to tackle a wide range of diseases, new, effective, and safe small molecules must be added to the current therapeutic arsenal of small molecules. Over the previous half-century, significant progress has been made in the field of pharmaceutical research in order to better treat a wide range of medical conditions. Due to short therapeutic windows or ineffective efficacy, the discovery of new robust and viable drug candidates has had a higher attrition rate in the twenty-first century than in previous centuries. There is a compelling need to update and adapt medicinal chemistry leads, as well as to build pharmaceuticals that would enable more effective treatment of different diseases.
A Research Topic dedicated to drug discovery is a great opportunity for researchers in all domains of drug design and development to showcase their most recent achievements. Research articles and reviews summarizing the most recent findings in the discovery of small molecule drug leads from natural, semi-synthetic, and synthetic sources will be included in this Research Topic. Drug targeting and nanotechnology approaches for drug development are also included in this study area. Moreover, identification of the lead compounds via computational studies including focusing on how molecular docking, Ligand-Based and Structure-Based drug design can be used to improve the repositioning of existing drugs.
The objective is to keep the main body of the paper short while yet providing extensive information that improves the repeatability and availability of the study presented. NMR spectra or regular substrate preparations are examples (but not limited to). All novel entities must be thoroughly characterized using acceptable analytical procedures that provide adequate proof of composition, structure, and purity. Elemental analysis or other relevant procedures should be used to verify the identification and bulk purity of compounds and materials. Experimental validation is required for manuscripts that primarily discuss computational analyses. A sufficient number of novel compounds should be included and addressed in QSAR modelling. Authors should provide enough information to enable computational techniques to be replicated and evaluated in other labs, much as chemical and biological procedures.
We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• The development, synthesis, chemical characterization, and biological evaluation of new compounds against biological targets of therapeutic, diagnostic, or theranostic relevance, as well as the evaluation of their physicochemical and pharmacokinetic characteristics
• Isolation and biological characterization of specific phytochemical and/or their semisynthetic derivatives from herbal plants
• Hit-to-lead studies that result in considerable potency, physicochemical, and/or pharmacokinetic property optimization
• Studies using computational, molecular biology, and/or structural biology to reveal the structure and function of biological targets of therapeutic, diagnostic, or theranostic interest, as well as their interactions with known or novel compounds, allowing for the rational design of optimised ligands
• For repositioning purposes, computational and biological investigations of established medicines or their compounds that explore their interaction with new biological targets
• Medical chemistry-relevant novel synthetic, computational, or biological techniques
• Materials development and application for medicinal chemistry applications such as drug delivery and drug targeting
• Manuscripts that report on the biological assessment of combinations of substances, such as plant extracts, or solely pharmacological studies that investigate further into the conventional action of well-established medications, will not be accepted for publication in this Research Topic