Editorial: Computational drug discovery of medicinal compounds for cancer management, volume II
Khurshid Ahmad, Sibhghatulla Shaikh, Faez Iqbal Khan, Mohammad Ehtisham Khan · Frontiers in Chemistry · 2024
Editorial on the Research Topic Computational drug discovery of medicinal compounds for cancer management, volume II Cancer, one of the leading causes of death worldwide, remains a serious public health concern.Even with significant advances in drug discovery, developing novel and useful small-molecule drugs remains a difficult, costly, and time-consuming process that necessitates the collaboration of numerous experts in interdisciplinary domains such as drug metabolism, computational biology, and clinical research.Computational approaches in drug discovery are crucial and in high demand, significantly impacting time and cost savings while increasing efficiency.Computational approaches, such as molecular docking, molecular dynamics simulations, pharmacophore modeling, and QSAR, are efficient tools for gaining insights into the structure-function relationships of small molecules and medicinal compounds with target proteins.These methods are widely used in the identification and optimization of lead compounds.The key objectives of the drug discovery process are to identify potential toxicity, predict the metabolic fate of a drug candidate, and establish a connection between pharmacodynamics and pharmacokinetics.Recent advancements in in silico techniques have enabled researchers to collect more reliable data.Additionally, the rise of AI and deep learning in drug discovery is revolutionizing the field, significantly impacting the discovery of new molecules for various diseases, including cancer.Researchers were interested in this Research Topic, and many manuscripts were submitted.Six Original Research articles that explain advanced in silico techniques relevant to the drug discovery domain and span a broad spectrum of CADD topics have been published out of these submissions.A brief overview of the articles that have been published is as follows:Rahaman et al. investigated the mechanism of plumbagin's (PLM) binding to calf thymus DNA.UV-Vis spectroscopy indicated that PLM binds to ctDNA, and dye displacement assays confirmed the formation of PLM-ctDNA complex.PLM has little