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. 2023 Jan 28;16(2):191.
doi: 10.3390/ph16020191.

In Vivo Pharmacodynamics of Calophyllum soulattri as Antiobesity with In Silico Molecular Docking and ADME/Pharmacokinetic Prediction Studies

Inarah Fajriaty  1   2 , Hariyanto Ih  2 , Irda Fidrianny  3 , Neng Fisheri Kurniati  1 , Muhammad Andre Reynaldi  4 , I Ketut Adnyana  1 , Rommy Rommy  2 , Fransiska Kurniawan  4 , Daryono Hadi Tjahjono  4
Affiliations

In Vivo Pharmacodynamics of Calophyllum soulattri as Antiobesity with In Silico Molecular Docking and ADME/Pharmacokinetic Prediction Studies

Inarah Fajriaty et al. Pharmaceuticals (Basel). .

Abstract

This study aims to determine the antiobesity activity of Calophyllum soulattri leaves extract (CSLE) on high fat diet-fed rats (HFD) and to predict the molecular docking and pharmacokinetics of selected compounds of Calophyllum soulattri to fat mass and obesity-associated protein (FTO). Daily body weight, organ, carcass fat (renal and anal), body mass index, total cholesterol, and total triglyceride levels were observed after CSLE was given orally for 50 days. Furthermore, body mass index of a CSLE dose of 50 mg/kgbw, 100 mg/kgbw and orlistat (120 mg/kgbw) group are 0.68, 0.57 and 0.52, respectively. The total body weight of the CLSE dose of 100 mg/kgbw group showed the lowest percentage change, followed by a CLSE dose of 50 mg/kgbw compared to the normal and positive control group. The carcass fat index of CSLE dose of 100 mg/kgbw was not significantly different from orlistat, which was in line with its total cholesterol level and triglyceride (p < 0.05). The binding affinity of selected compounds from Calophyllum soulattri (friedelin, caloxanthone B, macluraxanthone, stigmasterol, trapezifolixanthone, dombakinaxanthone, and brasixanthone B) to FTO are -8.27, -9.74, -8.48, -9.34, -8.85, -8.68 and -9.39 kcal/mol, which are better than that of orlistat at -4.80 kcal/mol. The molecular dynamics simulation showed that the interaction between Caloxanthone B compounds and obesity receptors was relatively stable. Lipinski's rule determined the absorption percentage of all compounds above 90% with good drug-likeness. The results showed the potential of CSLE as an antiobesity drug candidate.

Keywords: Calophyllum soulattri; antiobesity; in silico; in vivo.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
TLC chromatogram pattern of CLSE under UV wavelengths of 254 nm (A); and UV wavelengths of 366 nm (B).
Figure 2
Figure 2
Animal body mass index (BMI) was compared between day 0 and day 50. * p < 0.05.
Figure 3
Figure 3
Rats’ body weight chart during the 50 days.
Figure 4
Figure 4
Body weight change percentage of each group after 50 days of HFD induction and 20 days of treatment compared to day 0.
Figure 5
Figure 5
Organ index diagram.
Figure 6
Figure 6
Carcass fat index diagram. The anal and renal fat index of CSLE dose of 100 mg/kgbw and orlistat group are not significantly different (* p < 0.05).
Figure 7
Figure 7
Total blood cholesterol diagram. Data represent mean ± SD (n = 5). The CSLE dose 50 and 100 mg/kgbw and orlistat group are not significantly different (* p < 0.05) by the ANOVA test.
Figure 8
Figure 8
Total triglyceride value. Data represent mean ± SD (n = 5). CSLE dose 50 and 100 mg/kgbw and orlistat group are not significantly different (* p < 0.05) by the ANOVA test.
Figure 9
Figure 9
Docking visualisation of the interaction in 2D between Caloxanthone B (A) and Orlistat (B) with FTO by molecular docking simulation and residues of the binding site.
Figure 9
Figure 9
Docking visualisation of the interaction in 2D between Caloxanthone B (A) and Orlistat (B) with FTO by molecular docking simulation and residues of the binding site.
Figure 10
Figure 10
(A) Graphic of Root Mean Square Deviation (RMSD) of caloxanthone B and orlistat; (B) 3D interaction of caloxanthone B (Blue) and orlistat (Red) to fat mass and obesity-associated protein (FTO).
See this image and copyright information in PMC

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