Probing the pharmacological parameters, molecular docking and quantum computations of plant derived compounds exhibiting strong inhibitory potential against ns5 from zika virus

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dc.contributor.authorNouman Rasool
dc.contributor.authorAmir Jalal
dc.contributor.authorAdnan Amjad
dc.contributor.authorWaqar Hussain
dc.date.accessioned2019-07-09T12:09:26Z
dc.date.available2019-07-09T12:09:26Z
dc.date.issued2018
dc.description.abstractZika virus (ZIKV) is known for microcephaly and neurological disease in humans and the nonstructural proteins of ZIKV play a fundamental role in the viral replication. Among the seven nonstructural proteins, NS5 is the most conserved and largest protein. Two major functional domains of NS5 i.e. methyltransferase (MTase) and RNAdependent RNA polymerase (RdRp) are imperative for the virus life cycle and survival. The present study explicates the inhibitory action of phytochemicals from medicinal plants against NS5 from ZIKV, leading to the identification of potential inhibitors. The crystal structure of the protein is retrieved from RCSB protein data bank. A total of 2035 phytochemicals from 505 various medicinal plants are analysed for their pharmacological properties and pharmacokinetics. Compounds having effective drug-likeness are docked against the protein and further analysed using density functional theory approach. Among the 2035 phytochemicals, 13 are selected as potential inhibitors against MTase having high binding affinities and 17 compounds are selected for RdRp. HOMO and LUMO energies are calculated for the docked compounds within and outside binding pockets of MTase and RdRp, adapting the B3LYP hybrid exchange-correlation functional with def2-SV(P) basis set. Physicochemical properties such as ionization energy, electronic chemical potential, electronegativity, electron affinity, molecular softness, molecular hardness and electrophilicity index have also been analysed for selected phytochemicals. Based upon the results, it is concluded that the selected phytochemicals are highly competent to impede the replication of the virus by inhibiting the ZIKV-NS5.en_US
dc.identifier.citationRasool, N., Jalal, A., Amjad, A., & Hussain, W. (2018). Probing the Pharmacological Parameters, Molecular Docking and Quantum Computations of Plant Derived Compounds Exhibiting Strong Inhibitory Potential Against NS5 from Zika Virus. Brazilian Archives of Biology and Technology, 61.en_US
dc.identifier.urihttps://escholar.umt.edu.pk/handle/123456789/3758
dc.language.isoenen_US
dc.publisherBrazilian Archives of Biology and Technologyen_US
dc.subjectZIKV-NS5; Phytochemicals; Molecular Docking; DFT calculationsen_US
dc.titleProbing the pharmacological parameters, molecular docking and quantum computations of plant derived compounds exhibiting strong inhibitory potential against ns5 from zika virusen_US
dc.typeArticleen_US
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