Letters in Drug Design & Discovery - Volume 20, Issue 5, 2023

Lung cancer is a leading cause of cancer-related deaths globally. The availability of successful anticancer agents in the market is limited, and the development process of a new drug molecule is slow and difficult. The currently available commercial formulations are not sufficient to produce the desired therapeutic response within a specific time limit. Therefore, there is an urgent need to develop novel nanocarrier-based therapi Read More

Background: Feronia elephantum (Rutaceae), frequently named wood apple, is a preferable medicinal plant. In Ayurveda, its bark has been recommended for treating diabetes. In addition, it is one of the active chemical constituents, decursin, shown in recent research to significantly impact colon cancer, breast cancer, Alzheimer's disease, inflammation, and ulcerative colitis. Objective: The present study was carried o Read More

Background: The insulin receptor protein of humans is proposed to have substantial application in the regulatory pathway of glucose levels in the blood. The cellular function of the insulin hormone is initiated by its association with the insulin receptor (IR) protein, and this process is common to most vertebrate species. Thus, phylogenetic analysis of IR protein among various associated species in vertebrates can elucidate the im Read More

Introduction: In this work, we used several molecular modeling techniques to design new molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this purpose, we applied 3D-QSAR, molecular docking, MOLCAD, ADMET, and MMGBSA studies to a series of 51 natural derivatives of magnolol. Results: The developed models showed excellent statistical results (R² = 0.90; Q² = 0.672; R²pred = 0.86) for Co Read More

Background: Tuberculosis is a worldwide health concern, and there is an immediate need for effective therapeutics to inhibit the infection caused by Mycobacterium tuberculosis. The persistent state of bacteria and the emergence of Multi-Drug Resistance are the two major reasons for the difficulty in treating tuberculosis. Objective: The study aims to identify novel phytocompounds to effectively inhibit Mycobacterium tuber Read More

Background: Indazole is a promising structure present in various biological activity compounds; in particular, many 6-aminoindazole-containing compounds demonstrated anticancer activity. In our previous research, we discovered some of the 6-aminoindazole derivatives with excellent cytotoxicity in the human colorectal cancer cell line (HCT116). Objective: In this study, a series of 6-substituted amino-1H-indazole deriv Read More

Background: Recently, the essential oil (EO) of Ammodaucus leucotrichus has attracted particular attention in hemi-synthesis due to the reactivity of its main monoterpenes. Objective: In vitro cytotoxic and antileishmanial activities of the EO and hemi-synthesized compounds were evaluated, and an in-silico simulation was conducted. Methods: The EO was characterized by GC-MS. Two benzodiazepines (C1, C2), benzimidazole ( Read More

Introduction: Nipah virus (NiV) is a highly pathogenic zoonotic virus of the genus Henipavirus, which causes severe respiratory illness and deadly encephalitis with a fatality rate of 50%- 70 % in humans. A total of 16 NiV proteins are available in the Protein Data Bank (PDB) of which six proteins belong to the structural class. Methods: In this study, a cluster of six proteins of classes Viral attachment glycoproteins (2VWD, 2VSM), F Read More