ArticleJournal of molecular modeling2016
Computational approaches to find the active binding sites of biological targets against busulfan.
Article in Journal of molecular modeling, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
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- Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations.Molecules (Basel, Switzerland) · 2022Article
- Cytochrome c/Multi-walled Carbon Nanotubes Modified Glassy Carbon Electrode for the Detection of Streptomycin in Pharmaceutical Samples.Analytical sciences : the international journal of the Japan Society for Analytical Chemistry · 2021Article
- Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?SN applied sciences · 2021Article
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- Bioactivity of a radical scavenger bis(pyrazoliumToxicology research · 2019Article
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Authors and funding
2 authors.
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Abstract
Determination of electrophilic and nucleophilic sites of a molecule is the primary task to find the active sites of the lead molecule. In the present study, the active sites of busulfan have been predicted by molecular electrostatic potential surface and Fukui function analysis with the help of dispersion corrected density functional theory. Similarly, the identification of active binding sites of the proteins against lead compound plays a vital role in the field of drug discovery. Rigid and flexible molecular docking approaches are used for this purpose. For rigid docking, Hex 8.0.0 software employing fast Fourier transform (FFT) algorithm has been used. The partial flexible blind docking simulations have been performed with AutoDock 4.2 software; where a Lamarckian genetic algorithm is employed. The results showed that the most electrophilic atoms of busulfan bind with the targets. It is clear from the docking studies that busulfan has inhibition capability toward the targets 12CA and 1BZM. Graphical Abstract Docking of ligand and protein.
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