Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches

• Published in: Structural chemistry 2023-04, Vol.34 (2), p.703-712
• Main Authors: Shantier, Shaza W., Ismail, Esraa M. O., Mohamed, Mona S., Osman, Wadah
• Format: Article
• Language: English
• Subjects: Chemical bonds; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Drug discovery; Dynamic stability; Force and energy; Health aspects; Hydrogen bonds; Molecular docking; Molecular dynamics; Natural products; Original Research; Parameter identification; Pharmacokinetics; Pharmacology; Physical Chemistry; Servers; Theoretical and Computational Chemistry
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-022-02016-9

Natural products are important in drug discovery because they provide structural clues for the creation of novel therapeutic treatments for a variety of ailments. The present study aims to focus on the in silico assessment of the therapeutic potential of phytochemical compounds isolated from Tarchonanthus camphoratus L. The physicochemical and pharmacokinetic parameters of the three identified compounds were predicted using various integrated web-based tools. Following that, the PharmMapper web server was used to undertake structural-based virtual screening for the probable targets. Based on the findings, molecular docking was then used to investigate the binding interactions between the most promising lead and the targets indicated by the PharmMapper server. The obtained results revealed that the hydrogen bonds and total polar surface area for all compounds were within the limit range stated for Lipinski’s rule of five and subsequently easily transported. However, only trifloculoside was found to be soluble (Log P = 2.3), permeable with no violation. Trifloculoside was suggested as potential antineoplastic agent based on its activity, safety, and binding energy to the target (− 6.8 kcal/mol). The obtained molecular dynamic simulation results were further supported the stability and flexibility of the complex. These findings suggest trifloculoside could be used as a starting point for future drug development initiatives in chemotherapy.