Biochemical evaluation and molecular docking assessment of glucosamines from Neocarya macrophylla fruits against Naja nigricollis venom

Amina Yusuf Jega; Musa Ismail Abdullahi; Aliyu M Musa; Haruna A Kaita; Vuyisa Mzozoyana; Adegboyega Abayomi Emmanuel

doi:10.1016/j.carres.2021.108436

Biochemical evaluation and molecular docking assessment of glucosamines from Neocarya macrophylla fruits against Naja nigricollis venom

Carbohydr Res. 2021 Nov:509:108436. doi: 10.1016/j.carres.2021.108436. Epub 2021 Sep 4.

Authors

Amina Yusuf Jega¹, Musa Ismail Abdullahi², Aliyu M Musa³, Haruna A Kaita³, Vuyisa Mzozoyana⁴, Adegboyega Abayomi Emmanuel⁵

Affiliations

¹ Department of Pharmaceutical and Medicinal Chemistry, Usmanu Danfodiyo University, Sokoto, Nigeria. Electronic address: amina.yusuf@udusok.edu.ng.
² Department of Pharmaceutical and Medicinal Chemistry, Usmanu Danfodiyo University, Sokoto, Nigeria.
³ Department of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria, Nigeria.
⁴ School of Chemistry and Physics, University of KwaZulu-Natal, Westville, Durban, South Africa.
⁵ Department of Biochemistry, Faculty of Basic Medical Sciences, College of Health Sciences, University of Jos, Nigeria.

PMID: 34507178
DOI: 10.1016/j.carres.2021.108436

Abstract

Two new glucosamines, Microphyllose A and B were isolated from the chloroform fraction of Neocarya macrophylla fruit using flash column chromatography. The structures of these compounds were elucidated based on chemical tests and the analysis of their spectral data (IR, 1D- & 2D-NMR). The compounds have demonstrated significant (p < 0.05) antivenom activity against Naja nigricollis venom with 60 and 80% protection, respectively. When subjected to molecular docking, the compounds have demonstrated different binding affinities against three toxins (phospholipase A₂, neurotoxin and cardiotoxin) from Naja nigricollis venom and they were further screened for ADMET analysis based on Lipinski's and Veber's rule and the compounds have failed absorptivity for oral medications. To the best of our knowledge, this is the first report of isolation and molecular docking analysis of these compounds from medicinal plants.

Keywords: ADMET; Antivenom; Chrysobalanaceae; Fruit; Glucosamines; In silico studies; Neocarya macrophylla.

MeSH terms

Fruit*