Modeling the third loop of short-chain snake venom neurotoxins: Roles of the short-range and long-range interactions

Liu, Zhijie; Li, Weizhong; Zhang, Hongyu; Yue-hong, Han; Lai, Luhua

doi:10.1002/1097-0134(20010101)42:1<6::aid-prot20>3.0.co;2-7

Cited by 4 publications

(1 citation statement)

References 45 publications

(77 reference statements)

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“…The α-δ-Bgt-4 is a potent neurotoxin produced by highly venomous species from the Elapidae family of serpents, causes death without showing any local symptoms becoming the main cause for death of the bite victims [ [36] , [37] , [38] ]. The mechanism of resistance to snake toxins have also been studied through molecular modeling and structural analysis [ [39] , [40] , [41] ]. It has been also reported that a 13-mer peptide binds alpha-bungarotoxin with high affinity and neutralizes its toxicity [ [42] , [43] , [44] ].…”

Section: Discussionmentioning

confidence: 99%

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

Rajendran

Suresh

Bhaskaran

et al. 2018

Computational and Structural Biotechnology Journal

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

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Section: Discussionmentioning

confidence: 99%

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

Rajendran

Suresh

Bhaskaran

et al. 2018

Computational and Structural Biotechnology Journal

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A bradykinin potentiating peptide from Egyptian cobra venom strongly affects rat atrium contractile force and cellular calcium regulation

El-Saadani

El-Sayed

2003

Comparative Biochemistry and Physiology Part C: Toxicology &

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Prediction of flexible/rigid regions from protein sequences using k-spaced amino acid pairs

2007

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Background: Traditionally, it is believed that the native structure of a protein corresponds to a global minimum of its free energy. However, with the growing number of known tertiary (3D) protein structures, researchers have discovered that some proteins can alter their structures in response to a change in their surroundings or with the help of other proteins or ligands. Such structural shifts play a crucial role with respect to the protein function. To this end, we propose a machine learning method for the prediction of the flexible/rigid regions of proteins (referred to as FlexRP); the method is based on a novel sequence representation and feature selection. Knowledge of the flexible/rigid regions may provide insights into the protein folding process and the 3D structure prediction.

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Modeling the third loop of short-chain snake venom neurotoxins: Roles of the short-range and long-range interactions

Cited by 4 publications

References 45 publications

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

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

A bradykinin potentiating peptide from Egyptian cobra venom strongly affects rat atrium contractile force and cellular calcium regulation

Prediction of flexible/rigid regions from protein sequences using k-spaced amino acid pairs

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