Abstract
Objective: The objective of the work was to validate the structural binding affinity of Squalene with the envelope protein of Dengue virus by means of molecular simulations.Methods: Three-dimensional (3D) structure of dengue 2 virus envelope protein was retrieved from Protein Data Bank PDB and Squalene compound from the ZINC database. Molecular docking between the E protein and Squalene were carried out by means of Auto Dock 4.2.Results: Based on the study, it was observed that the binding/docking energy for the complex structure was calculated to be-5.55 kcal/mol. Critical residues to interact with E protein were scrutinized by analyzing the interface of the complex within 4 Å proximity. Residues such as Thr 48, Glu49, Ala 50, Val 130, Leu 135, Ser 186, Pro 187, Thr 189, Gly 190, Leu 191, Phe 193, Leu 198, Leu 207, Thr 268, Phe 279, Thr 280, Gly 281, His 282 and Leu 283 were found to be non-covalently located around the squalene.Conclusion: Scopes to design de novo anti-viral compounds to the dengue viruses by using squalene as a new class of template structure have also been concisely brought into fore.
Highlights
Diseases can be defined as disorders of physiological functions in human beings
We have examined specific structural interactions between the E protein and triterpenoid squalene, which has been recently proven to exhibit larvicidal activity against Aedes aegypti [10]
Nasution Aini and Tambunan [18] listed out 18 promising leads to chemotherapy treatments of the dengue diseases based on the comprehensive analyses of molecular docking complexes of 308 diverse molecules bound with NS2B-NS3 proteases of the dengue viruses
Summary
Diseases can be defined as disorders of physiological functions in human beings. Of the various infectious diseases, neglected tropical diseases (NTDs) comprise a group of diseases such as Buruli ulcer, Lymphatic filariasis, Chagas disease, Onchocerciasis, Dengue fever, Schistosomiasis, Dracunculiasis (guinea-worm disease) Soiltransmitted helminthiasis (ascariasis), Human African trypanosomiasis, Hookworm infections, Trichuriasis, Leishmaniasis, Trachoma, Leprosy and Zoonotic diseases and the NTDs are prevalent in developed and as well as developing countries according to the World Health Organization (WHO) [2]. Etiology of the NTDs is attributed to the unhygienic lifestyle and substandard sanitation practices [3]. The dengue viruses cause Encephalitis in a human being and the people with encephalitis suffer from fever, seizures, severe headache, photophobia, cough and drowsiness [4]. The dengue viruses are transmitted to human beings by arthropods such as Aedes aegypti and Aedes albopictus and outbreak of the diseases is severe especially in monsoon season of tropical countries exercising substandard sanitation [6]
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