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. 2021 Sep;28(9):5302-5309.
doi: 10.1016/j.sjbs.2021.05.050. Epub 2021 May 24.

Antipyretic activity of Caesalpinia digyna (Rottl.) leaves extract along with phytoconstituent's binding affinity to COX-1, COX-2, and mPGES-1 receptors: In vivo and in silico approaches

Nazim Uddin Emon  1 , Safaet Alam  2 , Sajib Rudra  3 , Ibrahim Khalil Al Haidar  4 , Mohammed Farhad  1 , Md Ezazul Hoque Rana  1 , Amlan Ganguly  5
Affiliations

Antipyretic activity of Caesalpinia digyna (Rottl.) leaves extract along with phytoconstituent's binding affinity to COX-1, COX-2, and mPGES-1 receptors: In vivo and in silico approaches

Nazim Uddin Emon et al. Saudi J Biol Sci. 2021 Sep.

Abstract

Caesalpinia digyna (Rottl.) (Family: Fabaceae) is well known for its numerous medicinal values against several human disorders including fever, senile pruritis, diarrhea, tuberculosis, tonic disorder, diabetes, etc. The current study is intended to investigate the in vivo antipyretic activity of the methanol extract of C. digyna leaves (MECD) and its carbon-tetrachloride (CTCD) and butanol fraction (BTCD). Besides, in silico molecular docking and ADME/T profiling of the selective identified bioactive compounds of C. digyna has been also studied to validate the experimental outcomes and establish a better insight into the possible receptor-ligand interaction affinity. In vivo antipyretic activity of MECD, CTCD and BTCD were evaluated by employing yeast induced pyrexia technique in mice model and in silico analysis of the identified compounds of C. digyna has been implemented using PyRx autodock vina, Discovery Studio 2020, UCSF Chimera software and ADME/T online tools. MECD and BTCD unveiled significant antipyretic activity in dose dependent manner whereas, CTCD failed to exhibit significant antipyretic activity. Comparing to other test sample, MECD (400 mg/kg; b.w) (p < 0.001) displayed maximum inhibition of pyrexia. In molecular docking approach, docking score between -6.60 to -10.20 kcal/mol have been revealed. Besides, in ADME/T analysis, no compound violated the lipiniski's 5 rules and displayed any toxicity. Biological and computational approaches ascertain the ethno-botanical use of C. digyna as a good agent against pyrexia and the compounds of C. digyna are primarily proved as safe. Hereafter, further analysis is suggested to validate this research.

Keywords: COX; Caesalpinia digyna; Ethnopharmacology; Pyrexia; mPGES-1.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

Fig. 1
Fig. 1
Structure of all selected phytoconstituents (Bonducellin, Isobonducellin, Caesalpinine A, Caesalpinine C, Intricatinol).
Fig. 2
Fig. 2
The best ligand- receptor interactions (a, b, c, and d represent 4KY5 – Intricatinol, 3N8V - Caesalpinine A, 3PGH - Caesalpinine A and 5KIR - Caesalpinine interactions respectively) presented in 3D and 2D view.
Fig. 2
Fig. 2
The best ligand- receptor interactions (a, b, c, and d represent 4KY5 – Intricatinol, 3N8V - Caesalpinine A, 3PGH - Caesalpinine A and 5KIR - Caesalpinine interactions respectively) presented in 3D and 2D view.
See this image and copyright information in PMC

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