The nsp3 macrodomain is implicated in the viral replication, pathogenesis and host immune responses through the removal of ADP-ribosylation sites during infections of coronaviruses including the SARS-CoV-2. It has ever been modulated by macromolecules including the ADP-ribose until Ni and co-workers recently reported its inhibition and plasticity enhancement unprecedentedly by remdesivir metabolite, GS-441524 , creating an opportunity for investigating other biodiverse small molecules such as β-Carboline (βC) alkaloids. In this study, 1497 βC analogues from the HiT2LEAD chemical database were screened, using computational approaches of Glide XP docking, molecular dynamics simulation and pk-CSM ADMET predictions. Selectively, βC ligands, 129, 584 , 1303 and 1323 demonstrated higher binding affinities to the receptor, indicated by XP docking scores of –10.72, –10.01, –9.63 and –9.48 kcal/mol respectively than remdesivir and GS-441524 with –4.68 and –9.41 kcal/mol respectively. Consistently, their binding free energies were –36.07, –23.77, –24.07 and –17.76 kcal/mol respectively, while remdesivir and GS-441524 showed –21.22 and –24.20 kcal/mol respectively. Interestingly, the selected βC ligands displayed better stability and flexibility for enhancing the plasticity of the receptor than GS-441524 , especially 129 and 1303 . Their predicted ADMET parameters favour druggability and low expressions for toxicity. Thus, they are recommended as promising adjuvant/standalone anti-SARS-CoV-2 candidates for further study. Key words : SARS-CoV-2, nsp3 macrodomain, ADP-ribose, β-carboline, bioinformatics, drug design

Among the various methods available for wastewater remediation, the adsorption technique remains one of the most preferred choices worldwide. This is because the process is effective and economically feasible. Over the years, the abundance and availability of agricultural waste products have encouraged their application in pure or modified forms as catalysts in environmental remediation. Such agricultural wastes are carbonaceous and lignocellulosic in nature with numerous surface functional groups which makes them favorable for use as adsorbents for the removal of various pollutants. Rhodamine B (RhB) dye is a common organic dye in industrial wastewaters but could be artificially removed via adsorption. In this article, the use of agricultural-waste based adsorbents for the removal of RhB dye from aqueous solution over the last decade have been reviewed.

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