Pharmacoinformatic Approach to Explore the Antidote Potential of Phytochemicals on Bungarotoxin from Indian Krait, Bungarus caeruleus

• DOI: 10.1016/j.csbj.2018.10.005
• Publication Date: 2018-10-31T04:54:46Z
• Authors: Barani Kumar Raje...; M. Xavier Suresh; Shanmuga Priya Bh...; Yarradoddi Harshitha; Uma Gaur; Hang Fai Kwok
• Keywords: Antidote; Siddha; Phytochemical

Venomous reptiles especially serpents are well known for their adverse effects after accidental conflicts with humans. Upon biting humans these transmit arrays of detrimental toxins diverse physiological activities that may either lead to minor symptoms such as dermatitis and allergic response or highly severe blood coagulation, disseminated intravascular tissue injury, hemorrhage. Other complications like respiratory arrest necrosis also occur. Bungarotoxins a group closely related neurotoxic proteins derived from the venom kraits (Bungarus caeruleus) one six most poisonous snakes in India whose bite causes paralysis mortality without showing any local symptoms. In current study, by employing various pharmacoinformatic approaches, we have explored antidote properties 849 bioactive phytochemicals 82 medicinal plants which already shown against venomous toxins. These herbal compounds were taken approaches ADMET, docking molecular dynamics employed. The three-dimensional modelling approach provides structural insights on interaction between bungarotoxin phytochemicals. silico simulations proved be an effective analytical tools investigate toxin–ligand interaction, correlating affinity binding. By analyzing results present proposed nine phytochemical are, 2-dodecanol, 7-hydroxycadalene, indole-3-(4'-oxo)butyric acid, nerolidol-2, trans-nerolidol, eugenol, benzene propanoic 2-methyl-1-undecanol, germacren-4-ol can used antidotes bungarotoxin.