Interaction of panduratin A and derivatives with the SARS-CoV-2 main protease (m^pro): a molecular docking study

Journal of Biomolecular Structure and Dynamics, Год журнала: 2022, Номер 41(14), С. 6834 - 6844

Опубликована: Авг. 17, 2022

Panduratin A (Pa-A) is a prenylated cyclohexenyl chalcone isolated from the rhizomes of medicinal and culinary plant Boesenbergia rotunda (L.) Mansf., commonly called fingerroots. Both an ethanolic extract Pa-A have shown marked antiviral activity against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), responsible for COVID-19 pandemic disease. functions as protease inhibitor inhibiting infection human cells by virus. We modeled interaction Pa-A, 26 panduratin analogues with main (Mpro) SARS-CoV-2 using molecular docking. The natural product 4-hydroxypanduratin showed higher Mpro binding capacity than isopanduratin A. MPro all known derivatives (Pa-A to Pa-Y) been compared, together more 60 reference products. Three compounds emerged potential robust binders: Pa-R, Pa-V, Pa-S, significantly 4-OH-Pa-A Pa-A. empirical energy (ΔE) calculated best compound in series, Pa-R bound Mpro, surpassed that measured top inhibitors such ruprintrivir, lufotrelvir, glecaprevir. Structure-binding relationships are discussed. Compounds flavanone moiety (PA-R/S) binders, better those chromene unit (Pa-F/G). extended molecules (such Pa-V) exhibit good binding, but dimeric Pa-Y too long protrudes outside cavity. work provides novel ideas guide design new interacting Mpro.Communicated Ramaswamy H. Sarma.Panduratin bioactive molecule extracts rotunda.Extracts B. virus SARS-CoV-2.We 27 virus.Three (Pa-R/V/S) revealed high compared compounds.Structure–binding discussed, treat COVID-19.

Язык: Английский

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Integrating DNA Barcoding Within an Orthogonal Approach for Herbal Product Authentication: A Narrative Review

Phytochemical Analysis, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 12, 2024

ABSTRACT Introduction Existing methods for morphological, organoleptic, and chemical authentication may not adequately ensure the accurate identification of plant species or guarantee safety. Herbal raw material remains a major challenge in herbal medicine. Over past decade, DNA barcoding, combined with an orthogonal approach integrating various testing quality assurance, has emerged as new trend authentication. Objective The review evaluates barcoding common alternative plant‐related sectors to enhance assurance Method Studies were selected based on their relevance identification, safety products. Inclusion criteria peer‐reviewed articles, systematic reviews, relevant case studies from last two decades focused methods, applications. Exclusion involved lacking empirical data, those peer‐reviewed, unrelated main focus. This ensured inclusion high‐quality, pertinent sources while excluding less studies. Results An refers use multiple, independent that provide complementary information more assurance. reduces false positives negatives by confirming results through different techniques, combining morphological analysis profiling. It enhances confidence results, particularly cases potential adulteration misidentification materials. Conclusion study highlights persistent challenges assuring quality, purity, Additionally, it stresses importance incorporating DNA‐based alongside traditional identification.

Язык: Английский

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Alkaloids and Alkaloid-Like Compounds are Potential Scaffolds of Antiviral Agents against SARS-CoV-2 (COVID-19) Virus

Heterocycles, Год журнала: 2022, Номер 105(1), С. 115 - 115

Опубликована: Янв. 1, 2022

Язык: Английский

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Low-Temperature Cleanup Followed by Dispersive Solid-Phase Extraction for Determination of Nine Polar Plant Growth Regulators in Herbal Matrices Using Liquid Chromatography–Tandem Mass Spectrometry

Chromatographia, Год журнала: 2023, Номер 86(6), С. 483 - 495

Опубликована: Апрель 13, 2023

Язык: Английский

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Critical Assessment of the Implications of Self-medication With Natural Products During Disease Outbreaks Among People in Developing Countries

Research Square (Research Square), Год журнала: 2023, Номер unknown

Опубликована: Авг. 2, 2023

Abstract Background: Self-medication with natural products during disease outbreaks is a major public health challenge in developing countries. Unlike self-medication Over the counter (OTC) medication which receives significant attention published literature, have implications, especially times of are yet to be fully explored. Not backed by scientific evidence, act can lead false sense security among people, leading further spread amongst other implications. People need informed about risks and professionally prescribed benefits seek appropriate medical care when necessary. Objectives: The purpose this dissertation assess implications people It tries answer following questions: (1) what state quality evidence current literature (2) gaps (3) determinants contributing factors countries (4) (5) possible solutions? Method: This was conducted using modified systematic review methodology. search protocol utilised for selection relevant materials from used synthesising findings study documented PRISMA. database result selected after application limiters, duplicate removals, exclusion inclusion criteria, full-text review, screening. final articles were assessed bias 20 points system AXIS critical evaluation tool. Data extracted into themes Microsoft word table synthesised. Findings: initial yielded 1,683 reports review. Overall, 71.4% 14 accrued 15 or more on tool, indicating that they relatively good quality. While all twenty (20) mentioned at least three outbreaks, only six (6) one therefore demonstrating there dearth regard, needs exploration. indicate women likely self-medicate than men, acquisition ideological had most influence while common side effects Diarrhoea, Stomach pain, Sweating, Headache, Nausea/vomiting. Findings steam inhalation herbal baths increased risk COVID-19 infection who withdrawn less communication their physicians. These may suffer not reported doctor might account paucity outbreaks. Conclusion implication key finding: use outbreak rampant practice readily available, accessible, affordable, potential products' self-medication. this, encouraged speak predicaments support

Язык: Английский

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Implications of Self-Medication with Natural Products during Disease Outbreaks in Developing Countries: A Systematic Review

Опубликована: Авг. 3, 2023

Self-medication with natural products during disease outbreaks in developing countries poses significant public health challenges yet remains relatively unexplored the published literature. This study aims to assess implications of such practices, address state and quality evidence, identify gaps literature, explore determinants contributing factors, elucidating implications, propose possible solutions. Using a modified systematic literature review methodology, 20 articles were selected from 1,683 reports after applying rigorous selection criteria assessment using AXIS critical evaluation tool. The findings revealed dearth concerning self-medication outbreaks, highlighting need for further investigation this domain. Key included gender, acquisition, ideological while common side effects comprised diarrhoea, stomach pain, sweating, headache, nausea/vomiting. Notably, was associated reduced communication healthcare providers, leading underreported effects. It also creates false sense safety which may potentially exacerbate spread prevailing disease. In conclusion, rampant use necessitates increased awareness among population, encouraging individuals seek professional medical care support when faced outbreaks.

Язык: Английский

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Clinical efficacy and safety of Xuanfei Touxie Fang as a complementary medicine in the treatment of SARS-CoV-2 Omicron variant: A retrospective study

Pharmacological Research - Modern Chinese Medicine, Год журнала: 2024, Номер 11, С. 100434 - 100434

Опубликована: Апрель 28, 2024

To explore the clinical efficacy and safety of Xuanfei Touxie Fang (XFTXF) as a complementary medicine in treatment SARS-CoV-2 Omicron variant. A retrospective study 317 patients with ordinary symptoms admitted to our hospital from December 2022 February 2023 were divided into observation group (n=224) control (n=93). The was treated combined conventional alone. Recovery time symptoms, length stay, cure rate recovery chest CT manifestations compared between two groups. recover fever (median: 1 vs 3 days) stay 7 9 after significantly shorter than group. difference statistically significant (P < 0.05). (68.3% 54.84%) (87.95% 66.67%) higher There no adverse reactions during for > Numerous studies have demonstrated that Fang, which is frequently used respiratory diseases, has anti-coronavirus effects by inhibiting viral replication, release, penetration, RNA synthesis. Therefore, we COVID-19 it evaluated its effectiveness. effect COVID-19, can reduce duration improve manifestations.

Язык: Английский

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Phytochemical analysis, physicochemical, pharmacokinetic properties and molecular docking studies of bioactive compounds in Ottelia alismoides (L.) pers. Against breast cancer proteins

In Silico Pharmacology, Год журнала: 2024, Номер 12(1)

Опубликована: Июнь 8, 2024

Язык: Английский

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Molecular insights into natural product compounds targeting papain protease of SARS-CoV-2 through molecular dynamics simulation

Monatshefte für Chemie - Chemical Monthly, Год журнала: 2024, Номер unknown

Опубликована: Дек. 21, 2024

Язык: Английский

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The challenges and opportunities for the development of COVID-19 therapeutics and preparing for the next pandemic

Frontiers in Drug Discovery, Год журнала: 2022, Номер 2

Опубликована: Авг. 26, 2022

The disease which is today known as COVID-19 caused by severe acute respiratory. Syndrome coronavirus 2 (SARS-COV-2), was first reported in Wuhan, China December 2019. has claimed well over six million lives from 500 cases. Vaccine hesitancy militates against successful mass vaccination. There the rapid emergence of new SARS-COV-2 variants, constituting a challenge to effectiveness vaccines. Moreover, none available vaccines offers 100% protection and even offered short duration necessitating booster doses be taken. Moving forward, development plant-based edible will remarkable strategic approach overcome vaccine improve uptake. So far only about nine drugs for treatment have approvals either or both European Medicines Agency FDA. While drug repurposing address emerging need early period pandemic been contextually very useful, investment it remains relatively low commercial reasons arising patenting issues. Embarking on discovery strategies targeting virus host factors appealing option. Targeting druggable targets that are present across viruses, particularly coronaviruses, represents an important strategy preparedness. Natural products reservoir chemical scaffolds with huge potential novel entities therapeutics. Phytopharming technology can used accelerated production therapeutic molecules required within periods time case outbreaks. Nanotechnology provides excellent platforms formulating multivalent pan-viral medicines COVID-19. Taken together, this review discusses therapeutics using tools biocomputing, nanotechnology, phytopharming achieve effective associated complications, including variants other viral pandemics may emerge re-emerge.

Язык: Английский

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