Inside into diverse pharmaceutical properties and phytochemical profiles of tetrastigma erubescens: a drug discovery via experiments, docking, DFT, ADMET and Lipinski’s rules of five performance

Abstract

Tetrastigma erubescens, a native herb of Vietnam, has been used in folk medicine to manage various diseases. However, little scientific evidence has been reported. As regards supporting more scientific information on this herb, the phytochemical profile and various medical effects such as antioxidant effects, anti-acetylcholinesterase, anti-α-amylase and anti-α-glucosidase targeting anti-Alzheimer and anti-diabetes were reported in this work. The aerial part extracts of T. erubescens demonstrated moderate DPPH/ABTS radicals scavenging and anti-α-amylase effects, however, potential anti-α-glucosidase and anti-acetylcholinesterase, which are comparable activities to commercial compounds, while the Fe³⁺ reduction ability was relatively low compared to the control. Notable, the anti-enzymes targeting anti-Alzheimer and anti-diabetes were reported for the first time in this work. In phytochemical analysis, fifteen compounds (named 1–15) were detected and identified from the T. erubescens MeOH extract. Of these, two polyphenols (1 and 3) and seven flavonoids (2, 4–10) were identified using HPLC analysis, and five volatiles (11–15) were identified via GCMS analysis. Of these, various phytocompounds were newly found contacting in this genus for the first time. The molecular docking performance indicated that almost the major phytocompounds of T. erubescens displayed high efficacy of interaction with the targeting enzyme with low energy binding with acetylcholinesterase (DS values of − 10.7 to − 15.9 kcal/mol) and α-glucosidase (DS values of− 7.8 to − 14.9 kcal/mol) with accepted RMSD values (≤ 2 Å). All the major active molecules showed potential energy gap values in the range of 3.77–5.68 eV. In addition, ADMET prediction and Lipinski’s rule of five analyses indicated that almost all the bioactive compounds of T. erubescens had drug properties that were non-toxic for human use.Please confirm if the author names are presented accurately and in the correct sequence (given name, middle name/initial, family name). Author 1 Given name: [Tu Quy] Last name [Phan], Author 2 Given name: San-Lang] Last name [Wang], Author 3 Given name: [Thi Thu Le] Last name [Vu], Author 4 Given name: [Tien Lam] Last name [Do], Author 5 Given name: [Pham Thi] Last name [Thuy], Author 6 Given name: [Thi Kim Phung] Last name [Phan], Author 7 Given name: [Thi Kim Thu] Last name [Phan], Author 8 Given name: [Thi Huyen] Last name [Nguyen], Author9 Given name: [Anh Dzung] Last name [Nguyen], Author 10 Given name: [Van Bon] Last name [Nguyen]. Also, kindly confirm the details in the metadata are correct.Yes, I confirm the details in the metadata are correct. Kindly check and confirm corresponding author and their mail id are correctly identified.Yes, I confirm corresponding author and their mail id are correctly identified.Please check the edit made in the article title.Yes, I confirm it is fine.Please check and confirm the author names and initials are correct. Also, kindly confirm the details in the metadata are correct.Yes, I confirm these items are correct.