Discovery of Multi‐Targets Neuraminidase Inhibitor Lead Compound Against Influenza H1N1 Virus A/WSN/33 Based on QSAR, Docking, Dynamics Simulation and Network Pharmacology

Abstract

In this paper, three compounds are discovered as lead compounds of multi‐targets neuraminidase inhibitor drugs against influenza H1N1 virus A/WSN/33 using QSAR, molecular docking, dynamics simulation and network pharmacology. Moreover, NEU1, PLA2G1B and STAT1 are especially related to therapeutic targets of influenza virus. Therefore, the present study can be helpful in the process of the rational drug design of anti‐influenza virus drugs and improve reliability of findings novel multi‐target drugs which may avoid drug‐resistance.

Synthesis of N‐(2‐(tert‐Butylamino)‐2‐oxoethyl)‐2,2‐dichloro‐N‐aryl(alkyl)acetamides as Anticancer Agents: Molecular Modeling and Biological Evaluations

“…QSAR analysis was carried out to determine which structural parameters affect the cytotoxic activity of the synthesized compounds against A549 and MCF-7 cell lines using chemical, electronic, quantum, geometrical, topological, and 2D autocor- ChemistrySelect relation descriptors. [20] Several chemometric methods were used to make associations between molecular descriptors and cytotoxic activity, including MLR, FA-MLR, PCR, and partial least squared combined with genetic algorithm for variable selection (GA-PLS). [21] The best multiple linear regression equation was obtained from GA-PLS for A549 and MCF-7 cell lines.…”