Quassia amara bioactive compounds as a Novel DPP-IV inhibitor: an in-silico study

Abstract

Background Diabetes, a cardiometabolic condition with social and health ramifications, is already a global epidemic. Diabetes affects 422 million people worldwide, with the majority living in middle- and low-income countries, resulting in 1.5 million deaths each year. Inhibiting DPP-IV, an enzyme whose main biological function in diabetes is the breakdown of metabolic hormones like GLP-1, Quassia amara, a plant that contains numerous phytochemicals, has been claimed to be used as a traditional treatment for a variety of metabolic illnesses, as well as having anti-malaria, anti-biotic, anti-diabetes, and anti-anemic characteristics. This work investigated the in-silico inhibitory ability of phytochemicals obtained from Quassia amara against a diabetes-related enzyme, DPP-IV, with the aim of confirming the drug-like potential of ligands from the plant (Quassia amara) in comparison with the standard drug, Alogliptin. Result As a result of the investigation, five compounds (Vitexin, Quassimarin, Simalikalactone D, Brucein D, and Quassinol) obtained docking scores ranging from − 7.47 to − 6.49 kcal/mol. Conclusion Many medications have been offered, but the typical side effects have prompted researchers to look for new herbal plants which can be used as permanent treatment with minute side effects. Thus, utilizing computational studies such as molecular docking, molecular mechanics generalized born surface area (MM-GBSA) and the lead compounds' ADMETox characteristics were computed.

Unlocking Neurodegeneration: Scaffold-Derived Blockers of MAO-B and AChE inspired by Bryophyllum pinnatum: A Structural Exploration

“…The Ramachandran plot provides a statistical distribution of Phi and Psi dihedral angles for an unidentified amino acid (X) within an Ala-X-Ala tripeptide [52,59]. It helps predict the secondary structure of a protein by analyzing the Psi and Phi values.…”

“…ROV states that a compound should not exceed 500 Daltons in molecular weight (MW) [67], have no more than 10 hydrogen bond acceptors (HBA) and 5 hydrogen bond donors (HBD) [68], and have a LogP (partition coefficient) value not less than five [69]. Adhering to these rules is crucial for a compound to be considered a drug [59,70,71] The heat map reveals that all the compounds, including those from B. pinnatum, can cross the BBB.…”

“…The receptor grid depicts the area where the ligand and protein interact [49]. The Receptor Grid Generation tool was used to create the prepared protein grid on the binding site (Glide Grid) [50].…”

Genistein demonstrates superb binding ability against Mpro: A Monte Carlo approach for developing novel SARS-CoV-2 inhibitors

“…All fifty-two (52) prepared flavonoids were digitally screened to identify molecules with the lowest docking score using the obtained crystal structure of SARS-CoV-2 Main Protease (7KYU). The rotatable bonds of the ligand were set to be free, and the protein was used as a rigid body in the docking experiment (Olugbogi et al, 2022).…”

Skin Anti-Aging Potentials of Phytochemicals from Peperomia pellucida against Selected Metalloproteinase Targets: An In Silico Approach

“…Compounds that have been previously characterized from Peperomia pellucida were collected from an online database and docked to the active sites of the selected targets to predict compounds with the best inhibitory potential to block these enzymes in preventing skin aging. The Schrödinger Suite software, Maestro 11.5, and AutoDock tools were used for the docking study, using the standard molecular docking principle [27,28].…”