Identification of new drug-like compounds from millets as Xanthine oxidoreductase inhibitors for treatment of Hyperuricemia: A molecular docking and simulation study

Pathak, Rajesh Kumar; Gupta, Ayushi; Shukla, Rohit; Baunthiyal, Mamta

doi:10.1016/j.compbiolchem.2018.05.015

Cited by 57 publications

(29 citation statements)

References 35 publications

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“…Dietary flavonoids are considered to be even more powerful antioxidants than vitamins C and E (Sokol‐Letowska, Osmianski, & Wojdylo, ). The commonly found flavonoids in millets are catechin, quercetin, luteolin, orientin, apigenin, isoorientin, vitexin, myricetin, isovitexin, daidzein, sponarin, violanthin, lucenin‐1, and tricin (Chandrasekara & Shahidi, ; Pathak, Gupta, Shukla, & Baunthiyal, ; Pradeep & Sreerama, ). Millets flavonoids have shown a wide range of therapeutic properties for medical and clinical applications, such as anti‐inflammatory, antihypertensive, diuretic, analgesic, anticancer, and hypolipidemic effects (Banerjee et al, ; Chethan, ; Edge, Jones, & Marquart, ; Ekta & Sarita, ).…”

Section: Phytochemical Composition Of Milletsmentioning

confidence: 99%

Nutritional and functional roles of millets—A review

et al. 2019

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The available cultivable plant‐based food resources in developing tropical countries are inadequate to supply proteins for both human and animals. Such limition of available plant food sources are due to shrinking of agricultural land, rapid urbanization, climate change, and tough competition between food and feed industries for existing food and feed crops. However, the cheapest food materials are those that are derived from plant sources which although they occur in abundance in nature, are still underutilized. At this juncture, identification, evaluation, and introduction of underexploited millet crops, including crops of tribal utility which are generally rich in protein is one of the long‐term viable solutions for a sustainable supply of food and feed materials. In view of the above, the present review endeavors to highlight the nutritional and functional potential of underexploited millet crops. Practical applications Millets are an important food crop at a global level with a significant economic impact on developing countries. Millets have advantageous characteristics as they are drought and pest‐resistance grains. Millets are considered as high‐energy yielding nourishing foods which help in addressing malnutrition. Millet‐based foods are considered as potential prebiotic and probiotics with prospective health benefits. Grains of these millet species are widely consumed as a source of traditional medicines and important food to preserve health.

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Section: Phytochemical Composition Of Milletsmentioning

confidence: 99%

Nutritional and functional roles of millets—A review

et al. 2019

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“…Previously, various authors reported that hydroxycinnamic acid, flavonoids, and other bioactive compounds potently inhibit the XOD enzyme (Nile et al, 2018;Nguyen et al, 2006;Pathak, Gupta, Shukla, & Baunthiyal, 2018;Qu et al, 2017;Zhang et al, 2016). The A similar inhibitory mode has been observed in various bioactive compounds Gawlik-Dziki et al, 2017;Lin et al, 2015;Pathak et al, 2018;Zhang et al, 2016). Earlier, Zhang et al (2015) reported that polyphenolic enriched purple sweet potatoes attenuated HUA by inhibiting SXOD, LXOD, downregulating SUA, and improving kidney functions in PO-induced hyperuricemic mice.…”

Section: Discussionmentioning

confidence: 68%

“…SA enters the active site of XOD enzyme and forms a hydrogen bond with the surrounding amino acids, altering the XOD structure and further thwarting the entrance of the substrate (hypoxanthine/xanthine) to XOD, thus inhibiting uric acid synthesis A similar inhibitory mode has been observed in various bioactive compounds Gawlik-Dziki et al, 2017;Lin et al, 2015;Pathak et al, 2018;Zhang et al, 2016 Herein, SA downregulated SUA and increased UUA levels. *p < .05, **p < .01, ***p < .001 compared with normal control and # p < .05, ## p < .01, ### p < .001 compared with PC F I G U R E 1 2 Proposed xanthine oxidase (XOD) inhibitory mechanism of sinapic acid (SA).…”

Section: F I G U R E 11mentioning

confidence: 63%

Section: Discussionmentioning

confidence: 99%

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Antihyperuricemic effect of dietary polyphenol sinapic acid commonly present in various edible food plants

et al. 2019

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The present study was conducted to evaluate the antihyperuricemic effect of sinapic acid (SA). The results showed that SA potently inhibited xanthine oxidase (XOD) in a dose-dependent manner by entering the enzyme active site and thwarting the entrance of the substrate. These results were further confirmed by the quantum chemical descriptors analysis and 1 H NMR titration analysis. The in vivo results indicated that SA not only has the potential to inhibit serum and hepatic XOD (p < .05), but also remarkably lowered serum and urine uric acid levels at 50 and 100 mg/kg bw.Furthermore, SA regulated serum creatinine and blood urea nitrogen levels to normal and lowered inflammation in the renal tubules. Thus, the utilization of SA as an antihyperuricemic agent may have considerable potential for the development of functional foods for the possible treatment of hyperuricemia.

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“…Physician Li Wenliang was the first to suspect that these cases of pneumonia were caused by a coronavirus and, on 31 December 2019, the Chinese Center for Disease Control and Prevention and the Chinese office of the World Health Organization (WHO) officially confirmed the existence of a new coronavirus. The new virus, which was named severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), causes a highly infectious disease, termed novel coronavirus disease 2019 (COVID- 19), which often presents with pneumonia-like symptoms. SARS-CoV-2 is closely related to other coronaviruses, such as SARS-CoV and bat and pangolin coronaviruses [2].…”

Section: Introductionmentioning

confidence: 99%

Reappraisal of Trifluperidol against NSP-3 protein: Potential therapeutic for COVID-19

Pandey¹

2020

Preprint

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Novel coronavirus disease 2019 (COVID-19) is a highly infectious disease that is caused by the recently discovered severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). Because there are no specific vaccines or drugs for SARS-CoV-2, drug repurposing may be a promising approach. SARS-CoV-2 has a positive-sense RNA genome that encodes non-structural proteins (Nsps), which are essential for viral replication in the host cell. Non-structural protein 3 (Nsp3) is a multidomain protein and is the largest protein of the replicase complex. Nsp3 contains an ADP-ribose phosphatase (ADRP) domain, also called the macrodomain, which interferes with the host immune response. In the present study, we used computational regression methods to target the ADRP domain of Nsp3, using FDA-approved drugs. We virtually screened 2,892 FDA-approved drugs, using a combination of molecular docking and scoring functions. Saquinavir and trifluperidol were identified as potential leads and were further investigated using molecular dynamics simulation (MDS) to predict the stability and behavior of the ADRP-drug complexes. Analysis of root mean square deviation, root mean square fluctuation, radius of gyration, solvent accessible surface area and number of hydrogen bonds showed that the ADRP-trifluperidol complex is more stable than the ADRP-saquinavir complex. The screening and the MDS results suggest that trifluperidol is a novel inhibitor of the ADRP domain of Nsp3. Trifluperidol could, therefore, potentially be used to help control the spread of COVID-19, either alone or in combination with antiviral agents. Further in-vitro and in-vivo experiments are necessary to confirm our in silico results.

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Identification of new drug-like compounds from millets as Xanthine oxidoreductase inhibitors for treatment of Hyperuricemia: A molecular docking and simulation study

Cited by 57 publications

References 35 publications

Nutritional and functional roles of millets—A review

Nutritional and functional roles of millets—A review

Antihyperuricemic effect of dietary polyphenol sinapic acid commonly present in various edible food plants

Reappraisal of Trifluperidol against NSP-3 protein: Potential therapeutic for COVID-19

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