In silico and ADMET study of Morinda longissima phytochemicals against TNF‐α for treatment of inflammation‐mediated diseases

Abstract

AbstractMorinda longissima Y. Z. Ruan (“Nhó đông") belongs to the Rubiaceae family. In Vietnam, the stems and roots of this plant are commonly used to treat liver diseases, such as viral hepatitis and acute and chronic cirrhosis. A phytochemical study of this hepatoprotective plant revealed the presence of 21 natural compounds of different classes, including iridoids, naphthalene glycosides, and especially anthraquinones and anthraquinone glycosides. The primary goal of this study was to investigate the anti‐inflammatory potential of bioactive molecules from M. longissima targeted against TNF‐α using a molecular docking approach. The results revealed that two anthraquinone glycosides, morindone‐6‐O‐β‐gentiobioside (1) and lucidin‐3‐O‐β‐primeveroside (2), had good binding affinities (∆G values of ‐9.21 and ‐8.75 kcal/mol, respectively), better than that of the TNF‐α inhibitor, SPD‐304 (‐8.71 kcal/mol). The in silico ADME parameters of (1) and (2) and other compounds showed good bioavailability based on their absorption, distribution, metabolism, and excretion parameters. In addition, the oral toxicity of these compounds was determined to be low and safe. All this evidence showed it is worth further study and the development of potential anthraquinone glycosides from M. longissima roots as TNF‐α natural inhibitors for the treatment of inflammatory diseases such as rheumatoid arthritis, sclerosis, and hepatitis.