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A mathematical optimization approach for targeting the minimum utility consumption in heat-integrated process water networks is proposed in this paper. The linear programming formulations are developed for heat integration in fixed flow rate water allocation networks, for both single and multiple contaminants, incorporating isothermal mixing. Heat integration in water allocation networks is also addressed through nonisothermal mixing of streams, and this is formulated as a discontinuous nonlinear programming problem. Utility requirements, for isothermal as well as for nonisothermal mixing, are compared over a range of minimum approach temperatures to evaluate the energy performance using illustrative examples. The number of required heat exchangers is less in heat-integrated water allocation problems with nonisothermal mixing. Simultaneous optimization of the overall heat-integrated water allocation network, to minimize the operating cost, is also formulated and solved.

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The main protease (Mpro) of SARS-CoV-2 has been recognized as an attractive drug target because of its central role in viral replication. Our previous preliminary molecular docking studies showed that theaflavin 3-gallate (a natural bioactive molecule derived from theaflavin and found in high abundance in black tea) exhibited better docking scores than repurposed drugs (Atazanavir, Darunavir, Lopinavir). In this study, conventional and steered MD-simulations analyses revealed stronger interactions of theaflavin 3-gallate with the active site residues of Mpro than theaflavin and a standard molecule GC373 (a known inhibitor of Mpro and novel broad-spectrum anti-viral agent). Theaflavin 3-gallate inhibited Mpro protein of SARS-CoV-2 with an IC50 value of 18.48 ± 1.29 μM. Treatment of SARS-CoV-2 (Indian/a3i clade/2020 isolate) with 200 μM of theaflavin 3-gallate in vitro using Vero cells and quantifying viral transcripts demonstrated reduction of viral count by 75% (viral particles reduced from Log106.7 to Log106.1). Overall, our findings suggest that theaflavin 3-gallate effectively targets the Mpro thus limiting the replication of the SARS-CoV-2 virus in vitro.