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Selection of Phytochemicals from Calendula Officinalis and Nigella Sativa: Potent Inhibitors of Bordetella Pertussis

Abstract: This paper aims at providing a hypothesis for the treatment of Whooping cough in infants, caused by the pathogenic strain, Bordetella pertussis. The hypothesis is provided by using previously done works against the pathogen worldwide as a reference. Various bioinformatics tools, webservers and software were used in order to complete the task, which include, DrugBank Online | Database for Drug and Drug Target Info, BLAST (uniprot.org), Protein BLAST: search protein databases using a protein query (nih.gov), https://swissmodel.expasy.org/,https://phytochem.nal.usda.gov/phytochem/search, PubChem (nih.gov), RCSB PDB: Homepage, PyRx software and PyMOL. Two drug targets were selected namely, Pertactin and Adenylate cyclase exhibiting 91.96% and 93.88% of the Ramachandran favoured regions respectively. Highest binding affinity was observed to be -11 Kcal/mol, by 12-Ursene-3,6,21-Triol with Adenylate cyclase and -10.8 Kcal/mol by Rutin with Pertactin. According to the data documented and tabulated in the paper and the study conducted concludes that the plant Calendula officinalis and Nigella sativa can be preferred as a treatment option against the whooping cough caused by Bordetella pertussis in the infants and children. Keywords: Bordetella pertussis, infants, children, whooping coughs, Calendula officinalis, Nigella sativa, Pertactin and Adenylate cyclase