The COVID-19 pandemic caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a massive viral disease outbreak of international concerns. The present study is mainly intended to identify the bioactive phytocompounds from traditional antiviral herb Houttuynia cordata Thunb. as potential inhibitors for three main replication proteins of SARS-CoV-2, namely Main protease (Mpro), Papain-Like protease (PLpro) and ADP ribose phosphatase (ADRP) which control the replication process. A total of 177 phytocompounds were characterized from H. cordata using GC-MS/LC-MS and they were docked against three SARS-CoV-2 proteins (receptors), namely Mpro, PLpro and ADRP using Epic, LigPrep and Glide module of Schrödinger suite 2020-3. During docking studies, phytocompounds (ligand) 6-Hydroxyondansetron (A104) have demonstrated strong binding affinity toward receptors Mpro (PDB ID 6LU7) and PLpro (PDB ID 7JRN) with G-score of − 7.274 and − 5.672, respectively, while Quercitrin (A166) also showed strong binding affinity toward ADRP (PDB ID 6W02) with G-score -6.788. Molecular Dynamics Simulation (MDS) performed using Desmond module of Schrödinger suite 2020-3 has demonstrated better stability in the ligand-receptor complexes A104-6LU7 and A166-6W02 within 100 ns than the A104-7JRN complex. The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP. Present findings confer opportunities for 6-Hydroxyondansetron and Quercitrin to be developed as new therapeutic drug against COVID-19.Sanjib Kumar Das and Saurov Mahanta have contributed equally to this work.

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Graphic abstract The Coronavirus disease 2019 (COVID-19), caused by the novel coronavirus, SARS-CoV-2, has recently emerged as a pandemic. Here, an attempt has been made through in-silico high throughput screening to explore the antiviral compounds from traditionally used plants for antiviral treatments in India namely, Tea, Neem and Turmeric, as potential inhibitors of two widely studied viral proteases, main protease (Mpro) and papain-like protease (PLpro) of the SARS-CoV-2. Molecular docking study using BIOVIA Discovery Studio 2018 revealed, (−)-epicatechin-3-O-gallate (ECG), a tea polyphenol has a binding affinity toward both the selected receptors, with the lowest CDocker energy − 46.22 kcal mol −1 for SARS-CoV-2 Mpro and CDocker energy − 44.72 kcal mol −1 for SARS-CoV-2 PLpro, respectively. The SARS-CoV-2 Mpro complexed with (−)-epicatechin-3-O-gallate, which had shown the best binding affinity was subjected to molecular dynamics simulations to validate its binding affinity, during which, the root-mean-square-deviation values of SARS-CoV-2 Mpro–Co-crystal ligand (N3) and SARS-CoV-2 Mpro- (−)-epicatechin-3-O-gallate systems were found to be more stable than SARS-CoV-2 Mpro system. Further, (−)-epicatechin-3-O-gallate was subjected to QSAR analysis which predicted IC 50 of 0.3281 nM against SARS-CoV-2 Mpro. Overall, (−)-epicatechin-3-O-gallate showed a potential binding affinity with SARS-CoV-2 Mpro and could be proposed as a potential natural compound for COVID-19 treatment. Supplementary Information The online version contains supplementary material available at 10.1007/s11030-021-10211-9.

Drought is a major abiotic stress that adversely affects the rice growth, mostly in the rainfed ecosystem that ultimately affects the biomass production and yield. Rice needs to adapt a series of physiological mechanisms with complicated regulatory network to fight and cope up with the unfavourable conditions due to drought stress. Morphological and physiological response in rice include inhibition of seed germination, slower growth rate, low root and shoot length, lower chlorophyll content, stomatal closure, lower rate of photosynthesis, yield reduction etc. Stress condition further results in development of response at the molecular level by the generation of reactive oxygen species (ROS) such as O2*-, H2O2, 1O2, OH* etc. which incites oxidative stress in the plants. Oxidative stress is overcome by the inherent capacity of plants to produce antioxidant species which may be enzymatic or non-enzymatic in nature. If however antioxidant defence mechanism cannot overpower the ROS generated, they cause oxidative damage to the plant tissues such as lipid peroxidation, protein oxidation, DNA damage, etc. resulting in cell death. Unlike other stresses, drought affects the physiology and biochemistry of the rice which adversely affects in the morphology and consequently delimits the yield of the plant. Therefore, understanding the morphological, biochemical and molecular mechanisms involved in rice against drought is utmost necessary for rice breeders to improve the rice for drought tolerant/resistance varieties for future green revolution. In this review, an attempt has been made to highlight the complex regulatory network involved in rice against drought with special emphasis on morphological, physiological and molecular mechanisms and to discuss the prospective and challenges for future plant breeders.