Dengue fever has been a global health concern. Mitigation is a challenging problem due to non-availability of workable treatments. The most difficult objective is to design a perfect anti-dengue agent capable of inhibiting infections caused by all four serotypes. Various tactics have been employed in the past to discover dengue antivirals, including screening of chemical compounds against dengue virus enzymes. The objective of the current study is to investigate phytocompounds as anti-dengue remedies that target the non-structural 2B and non-structural 3 protease (NS2B-NS3 pro ), a possible therapeutic target for dengue fever. Initially, 300 + antiviral phytocompounds were collected from Duke’s phytochemical and ethnobotanical database and 30 phytocompounds with anti-dengue properties were identified from previously reported studies, which were virtually screened against NS2B-NS3 pro using molecular docking and toxicity evaluation. The top five most screened ligands were naringin, hesperidin, gossypol, maslinic acid and rhodiolin with binding affinities of − 8.7 kcal/mol, − 8.5 kcal/mol, − 8.5 kcal/mol, − 8.5 kcal/mol and − 8.1 kcal/mol, respectively. The finest docked compounds complexed with NS2B-NS3 pro were subjected for molecular dynamics (MD) simulations and binding free energy estimations through molecular mechanics generalized born surface area–based calculations. The results of the study are intriguing in the context of computer-aided screening and the binding affinities of the phytocompounds, proposing maslinic acid (MAS) as a potent bioactive antiviral for the development of phytocompound-based anti-dengue agent. Graphical abstract Supplementary Information The online version contains supplementary material available at 10.1007/s00894-022-05355-w.

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The present study investigates the effects of multiple passes of equal channel angular pressing (ECAP) on magnesium alloy sheets with the assistance of an Inconel plunger along with a die setup having a channel angle of 120° and corner angle of 10° operating at a temperature of 200 °C followed by the required heat treatment processes. The microstructural analysis of the sheet samples at various stages of the multi-pass hot ECAP has shown evidence of ultrafine grain refinement (UFG) due to the occurrence of severe plastic deformation. X-ray diffraction analysis has also exhibited the presence of phases like MgZn and CeZn3 which is supposedly responsible for the enhancement of the mechanical properties. As a result, the room temperature tensile and compressive strengths have improved by 6.12% and 6.63%, respectively, after the second pass, and 11.56% and 15.64%, respectively, after the fourth pass of ECAP. Additionally, the hardness of the sheets has increased by 6.49% and 16.64% after the second and fourth pass of hot ECAP, respectively, mainly attributed to the drastic decrease in grain size from 164 μm to 12 μm within four ECAP passes, all these with a negligible change in ductility. This success in the thermomechanical processing of Mg-RZ5 alloy sheets using a die channel angle of 120° with a minimal number of passes of hot ECAP under a controlled equivalent strain, further opens doors for incorporating optimizations and/or additional aspects so as to achieve even better grain refinements, and consequently, mechanical strength improvements thereby catering to the industrial needs of aerospace and construction areas.