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Synergistic Therapeutic Effects of Zn ions and Pimozide in Breast Cancer Cells.
Chem Biodivers
March 2025
Indian Institute of Technology Guwahati, Biosciences and Bioengineering, BSBE, Guwhati, INDIA.
Zinc (Zn) ions play a crucial role in cancer therapy due to their ability to induce reactive oxygen species (ROS) generation, oxidative stress, and ferroptosis. Combining Zn ions with other therapeutic agents can significantly enhance their efficacy through synergistic mechanisms. This study explores the synergistic mechanism of Zn ions form pH-responsive ZIF-8 and repurposed drug Pimozide in tumor microenvironment mimic conditions.
View Article and Find Full Text PDFUnlabelled: The potassium channel TWIK-2 is crucial for ATP-induced activation of the NLRP3 inflammasome in macrophages. The channel is a member of the two-pore domain potassium (K2P) channel superfamily and an emerging therapeutic target to mitigate severe inflammatory injury involving NLRP3 activation. We report the cryo-EM structure of human TWIK-2.
View Article and Find Full Text PDFBackground: Delusional disorder, somatic type (DDST) is characterized by the presence of persistent delusions related to having a physical illness or bodily dysfunction, despite contradictory medical evidence. Antipsychotics like pimozide have shown efficacy in the treatment of DDST, and several case reports suggest that antidepressants may also be effective for this disorder. We are the first to report the effectiveness of escitalopram, which is a most selective and potent serotonin reuptake inhibitor, in a patient with DDST.
View Article and Find Full Text PDFCardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.
J Cheminform
March 2025
Department of Chemistry, Yale University, New Haven, CT, 06511, USA.
The link between in vitro hERG ion channel inhibition and subsequent in vivo QT interval prolongation, a critical risk factor for the development of arrythmias such as Torsade de Pointes, is so well established that in vitro hERG activity alone is often sufficient to end the development of an otherwise promising drug candidate. It is therefore of tremendous interest to develop advanced methods for identifying hERG-active compounds in the early stages of drug development, as well as for proposing redesigned compounds with reduced hERG liability and preserved primary pharmacology. In this work, we present CardioGenAI, a machine learning-based framework for re-engineering both developmental and commercially available drugs for reduced hERG activity while preserving their pharmacological activity.
View Article and Find Full Text PDFRecurrent Missense Driver STAT5B N642H Mutation in Children Transiting into Adolescence, with Acute Lymphoid Leukemia and its In silico Inhibition.
Anticancer Agents Med Chem
February 2025
Human Genetics Program, Department of Zoology, Faculty of Biological Sciences, Quaid-I-Azam University, 45320, Islamabad, Pakistan.
Background: The occurrence of gain of function mutations in STAT5B has been associated to survival, and drug resistance in Leukemia. In silico screening of compounds having inhibitory potential towards mutated proteins, can be helpful in the development of specific inhibitors.
Objective: This study was designed to screen selected JAK-STAT mutations in leukemia patients and virtual exploration of molecular interaction of potential inhibitors with their mutated products.
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