In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease DOI Creative Commons
Aristote Matondo,

Washington Dendera,

Bienfait Kabuyaya Isamura

et al.

Published: Dec. 28, 2021

The pressing need to find effective drugs against the current deadly COVID-19 disease has recently motivated numerous studies using different approaches address problem. One time-saving and less costly strategy is drug repurposing, which consists in finding new therapeutic uses for approved drugs. Following same trend, this study investigated potential inhibitory activity of 5-FU its analogues SARS-CoV-2 main protease as well their profile druggability molecular docking ADMET methods. From calculations performed, four candidates showed promising results with respect binding affinity target protease, 3CLpro, safety. Further in-vitro in-vivo investigations are needed that may clarify possible mechanism pharmacological action combat COVID-19.

Language: Английский

Antiviral activities of olive oil apigenin and taxifolin against SARS-CoV-2 RNA-dependent RNA polymerase (RdRP): In silico , pharmacokinetic, ADMET, and in-vitro approaches DOI Creative Commons
Samy Selim, Mha Albqmi, Awadh Alanazi

et al.

Cogent Food & Agriculture, Journal Year: 2023, Volume and Issue: 9(1)

Published: July 29, 2023

A novel coronavirus strain called SARS-CoV-2 first appeared in China December 2019. Natural products are significant sources of prospective and new antiviral medications, drug research has advanced significantly recent years. The current study allows us to select specific components olive oil that thought be anti-SARS-CoV-2 assess their impact on vitro. 26 compounds were obtained from the PubChem database docked against RdRP (pdb id: 6XQB) by autodock vina 1 2 linux x86 software. Cytotoxicity activity measured MTT assay protocol (the crystal violet method). findings revealed range compound's molecular docking binding affinity score target was 5.9–18.2 kcal/mol. best compound is apigenin since it a low energy value −18.2 kcal/mol, followed taxifolin, which an −14.2 On other hand, molecule with lowest believed good one. Additionally, Lipinski's criteria AD-MET analysis supported created taxifolin's status as secure pharmaceutical substance. Also, taxifolin showed moderate effectiveness vitro, SI values 9.7 8.79, respectively, compared oil's crude 9.57. According our results, we think essential source cutting-edge drugs, especially compounds.

Language: Английский

Citations

4
Unraveling Water‐Soluble Constituents of Basil (Ocimum basilicum L.) in Relation to Their Toxicity and Anti‐Typhoidal Activity in Mouse Models DOI
Chandan Singh Chanotiya, Kamlesh Yadav, Shubham Srivastava

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 6, 2024

Plants are the major source of natural flavour ingredients reported for their wide applications in food and pharmaceuticals, oral care wellness products, etc. We have investigated water-soluble fractions (WSF) basil tetraploid (O. basilicum L.) toxicity biological potential against Salmonella Typhimurium, a pathogen causing around one million cases illnesses United States every year. The WSF obtained using Clevenger-type apparatus was further divided into two equal parts, each in-vivo evaluation quality assessments, respectively. proportions phenylpropanoid identified as meta-eugenol were found range 42.8-57.9 %, which substantially higher proportion compared to essential oil (20.9-23.0 %). Based on sub-acute data, has not shown any adverse effect with levels high 500 μL/25 g body weight Swiss albino mice. Besides, also exhibited maximum reduction bacterial load mice infected Typhimurium dose-dependent manner. fraction an effective load-suppressing agent prevention infections animal model.

Language: Английский

Citations

1
Molecular Docking and Pharmacokinetics Studies of Syzygium aromaticum Compounds as Potential SARS-CoV-2 Main Protease Inhibitors DOI Creative Commons
Wafae Abdelli, Djahira Hamed

Tropical Journal of Natural Product Research, Journal Year: 2023, Volume and Issue: 7(11)

Published: Dec. 1, 2023

The current outbreak of the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome 2 (SARS-CoV-2), is major matter public health concern given its worldwide impact on human life. Despite research efforts, no effective drug available for treatment this pandemic so far. In present study, bioactive compounds derived from Syzygium aromaticum were screened their inhibitor potency against SARS-CoV-2 main protease (Mpro) using molecular docking. analysis revealed that five out twenty phytocompounds tested, namely campesterol, stigmasterol, crategolic acid, oleanolic acid and bicornin displayed highest binding affinity scores target protein (-7.7, -7.9, -8.4, -8.5 -9.2 kcal/mol, respectively). drug-like ADMET (Absorption, Distribution, Metabolism, Excretion Toxicity) predictions showed these ligands, except bicornin, fall within Lipinski's rule five, have a good pharmacokinetic profile. Our findings suggest therefore natural molecules could be considered as potential therapeutic drugs SARS-CoV-2. 

Language: Английский

Citations

3
A review on therapeutic potential of Indian medicinal plants against COVID-19 pandemic DOI Open Access

Archita Thakur,

Sunakshi Gautam,

Kritika Kaushal

et al.

Annals of Phytomedicine An International Journal, Journal Year: 2022, Volume and Issue: COVID-19 Special(3)

Published: July 1, 2022

COVID-19 has changed the way of living and altered lifestyle in many ways since 2019 its various mutant forms were responsible for millions deaths globally.According to reports, this virus was more dangerous people with weak immune systems, who already had certain illnesses.Therefore, World Health Orga nization a nd Ministry Ayu sh recommend easy-to-a ccess immu nityboosting foods, regular exercise yoga lead healthy fight against COVID infection.As most plants are powerful sources several phytocompounds biological activity list includes variety medicinal or therapeutic plant species such as ashwagandha, aloe vera, garlic, neem, giloy, harar, lemon grass more.The parts these contain beneficial elements su ch phenols, flavonoids, tannins vita mins that strengthen system improve health.In India, there different climatic zones where herbs can be grown abundantly regions.These do not directly cure infection but plays significant role controlling disease conditions which similar like cold, cough, fever, diabetes, obesity, heart problems especially respiratory problems.A ability mitigate disease's adverse effects.Thus, increasing immunity through use assist us future reducing severity diseases, including infection.

Language: Английский

Citations

5
Glucose oxidase as a model enzyme for antidiabetic activity evaluation of medicinal plants: <i>In vitro</i> and <i>in silico</i> evidence DOI Creative Commons
Colette Masengo Ashande, Adrien Tuwisana Masunda, Koto-te-Nyiwa Ngbolua

et al.

Natural Resources for Human Health, Journal Year: 2022, Volume and Issue: 2(2), P. 265 - 273

Published: Jan. 7, 2022

Diabetes mellitus is a major public health problem in the world. In Africa, more than 80% of patients use plants for their treatment. However, methods validation endogenous knowledge usually used are costly. The alternative method developed this study aims at creating hyperglycemia <i>in vitro</i> and exploiting metabolic pathway involving glucose oxidase UV-visible spectrophotometric screening medicinal plants’ antidiabetic activity. evolution oxidation as function drug concentration followed by spectrophotometry. formation stable complex between enzyme inhibitor studied using molecular docking. Drugs (Gliben) plant extracts exhibited an hypoglycemic effect reducing exponentially, vitro</i>, level free glucose. results also showed that <i>L. multiflora</i> active <i>V. amygdalina</i> (IC<sub>50</sub>: 1.36 ± 0.09 mg/mL Vs IC<sub>50</sub>: 3.00 0.54 mg/mL). Gliben (0.5 mg/mL) (2 reduced both rate (catalytic power V<sub>max</sub>: 0.84 0.11 mg*mL<sup>-1</sup>*min<sup>-1</sup> 1.72 0.13 <sup>L. multiflora</sup>); affinity its substrate-glucose (K<sub>M</sub>: 15.11 2.72 mg*mL<sup>-1</sup> 9.17 1.56 multiflora</i>) when these compared to catalysis absence (V<sub>max</sub>: 2.86 0.44 mg*mL<sup>-1</sup>*min-1; K<sub>M</sub>: 8.07 1.96 mg*mL<sup>-1</sup>). binding GOX (1GAL) selected phytocompounds derived from was confirmed most complexes were obtained four compounds; <b>8</b> (-10.1±0.0 Kcal/mol), <b>6</b> (-9.5±0.1 <b>3</b> (-8.3±0.0 Kcal/mol) <b>9</b> (-8.2±0.1 Kcal/mol). Among these, compounds formed with stabilized hydrogen bonds, compound forms 5 bonds (<b>ASN514</b>, <b>ASP424</b>, <b>ARG95</b>, <b>TYP68</b>, <b>LEU65</b>) while 2 (<b>ASN514</b> <b>SER422</b>). no H-bonding interaction occurs involves ligands despite high energy Kcal/mol -8.3±0.0 respectively). Glucose can serve marker for<i> activity evaluation plants.

Language: Английский

Citations

4
A Glance at the Phytochemical and Ethno-pharmacological Understanding of Four Ocimum Species DOI

Mohammad Abdullah Jahanger,

Kamal Kant Patra -,

Sweta Kumari

et al.

Current Pharmaceutical Biotechnology, Journal Year: 2022, Volume and Issue: 24(9), P. 1094 - 1107

Published: Oct. 5, 2022

The genus Ocimum comprises many species widely cultivated in different parts of the world for their pharmaceutical, neutraceutical and other commercial importance. Many biological activities such as antimicrobial, cytotoxic, anti-nociceptive, anti-inflammatory, hypoglycaemic, hepatoprotective antioxidant have been ascribed to Ocimum, which can be linked occurrence biologically active phytochemicals like phenolic acids, essential oil, flavonoids, terpenes hence making it a potential source discovery development novel drugs. present review covers successive advances traditional medicinal aspects, phytochemistry, bioactivities bioavailability four species, i.e., basilicum L., sanctum gratissimum L. tenuiflorum explore applications versatile industries. Furthermore, this thorough compilation will used resource further Ocimum-related medication research identify gaps fill.

Language: Английский

Citations

4
Homology modeling, docking, and ADMET studies of benzoheterocyclic 4-aminoquinolines analogs as inhibitors of Plasmodium falciparum DOI Creative Commons
Zakari Ya’u Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa

et al.

Journal of Taibah University Medical Sciences, Journal Year: 2023, Volume and Issue: 18(6), P. 1200 - 1216

Published: May 2, 2023

The ongoing fight against endemic diseases is necessary due to the growing resistance of malarial parasites widely accessible medications. Thus, there has been an search for antimalarial medications with improved efficacy. goal this study was develop derivatives benzoheterocyclic 4-aminoquinolines enhanced activities and better binding affinities than original compounds.Thirty-four were docked (using a model dihydrofolate reductase-thymidylate synthase [DRTS] protein) Molegro software identify compound minimum docking score as design template. generated quantitative structure-activity employed estimate activity designed derivatives. also determine most stable Furthermore, tested their drug-likeness pharmacokinetic properties using SwissADME pkCSM web application, respectively.Compound H-014, (N-(7-chloroquinolin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-amine) lowest re-rank -115.423 Then 10 further by substituting -OH, -OCH3, -CHO, -F, -Cl groups at various positions We found that had compared scores lower those Derivative h-06 (7-methoxy-4-((2-(4-methylpiperazin-1-yl)benzo[d]oxazol-5-yl)amino)quinolin-6-ol) four hydrogen bonds identified its (-163.607). While all satisfied both Lipinski Verber rules, some such h-10 (cytochrome P450 1A2 [CYP1A2]); h-05, h-08, h-09, [CYP2C19]; h-03, h-07, [renal organic cation transporter 2 substrate]) showed poor absorption, distribution, metabolism, excretion, toxicity (ADMET) properties.Ten efficacies. Derivatives follow rules are mostly non-toxic non-sensitive skin can be utilized in development effective medications.يتم ضمان الكفاح المستمر ضد الأمراض المستوطنة من خلال مقاومة طفيل الملاريا المتزايدة للأدوية المتاحة على نطاق واسع. وهكذا، فإن البحث عن الأدوية المضادة للملاريا ذات الفعالية المحسنة يتحول إلى بحث دائم. يهدف تطوير مشتقات البنزوهيروسيكليك 4-أمينوكينولين مع أنشطة محسنة وارتباطات أفضل المركبات الأصلية.تم إرساء أربعة وثلاثون مشتقا باستخدام برنامج "موليقرو" لتحديد المركب الحد الأدنى نقاط الإرساء كقالب تصميم. سيتم نشر نموذج العلاقة الكمية بين البنية والفعالية الناتج في تقدير نشاط المشتقات المصممة. تم أيضا تثبيت أكثر تصميما ثباتا. علاوة ذلك، اختبار المصممة لتشابه "سويس أدمي" و خصائصها الحركية تطبيق الويب "بي كيه سي اس ام".المركب "اتش-014" بأدنى درجة إعادة تصنيف تبلغ كيلو كالوري/مول هذه العشرة (10) تصميمها طريق استبدال مجموعات مواضع مختلفة القالب. وجدت الدراسة أن لديها النموذج. كانت درجات الالتحام لمشتقات التصميم أقل تلك الخاصة بالمشتقات الأصلية. تحديد مشتق "اتش-06" بأربعة روابط هيدروجينية، الأكثر استقرارا نظرا لأدنى لها (-163.607 كالوري / مول). بينما تمر جميع كلا قواعد ليبينسكي وفيربر، بعضها مثل "اتش-010"، "اتش-05"، "اتش-08"، "اتش-09"، "اتش-03"، "اتش-07" تظهر خصائص ضعيفة لامتصاص وتوزيع وتمثيل الدواء وإفرازه.تم تصميم عشرة بكفاءة محسنة. بعد الامتثال لقواعد وفيربر وهي الغالب غير سامة وغير حساسة للجلد، يمكن استخدام أدوية فعالة مضادة للملاريا.

Language: Английский

Citations

1
Molecular insights into natural product compounds targeting papain protease of SARS-CoV-2 through molecular dynamics simulation DOI

Chananya Rajchakom,

Nitchakan Darai,

Thitiya Boonma

et al.

Monatshefte für Chemie - Chemical Monthly, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 21, 2024

Language: Английский

Citations

0
In silico prediction of the inhibitory effect of phytochemical components extracted from Knautia sarajevensis on the main protease of SARS-CoV-2 virus DOI Creative Commons
Tarik Čorbo, Merima Miralem, Abdurahim Kalajdžić

et al.

Genetics & Applications, Journal Year: 2022, Volume and Issue: 6(2), P. 31 - 40

Published: Dec. 6, 2022

Essential role in replication and transcription of coronavirus makes the main protease SARS-CoV-2 a great traget for drug design. The aim this study was to predict structural interactions compounds isolated from Bosnian-Herzegovinian endemic plant Knautia sarajevensis (G. Beck) Szabó against 3CLpro virus. three-dimensional crystal structure retrieved RCSB Protein Data Bank structures were obtained PubChem database. Active site predicted using PrankWeb, while preparation performed AutoDock Tools OpenBabel. Molecular docking carried out Vina. Structural are visualised analyzed PyMOL, LigPlus UCSF Chimera. Apigenin, kaempferol, myricetin quercetin showed highest binding affinity formed significant hydrogen bonds with given protein. Results accordance previous studies that these could potentially have antiviral effects SARS-CoV-2. These findings indicate K. be utilized as an adjuvant treatment disease 2019, but further pharmacological required order prove potential medicinal use plant.

Language: Английский

Citations

2
Ayurveda-based phytochemical composition attenuates lung inflammation and precipitates pharmacokinetic interaction with favipiravir: an in vivo investigation using disease-state of acute lung injury DOI
Abhishek Gour, Ashish Dogra, Mahendra Kumar Verma

et al.

Natural Product Research, Journal Year: 2022, Volume and Issue: 37(22), P. 3758 - 3765

Published: Dec. 5, 2022

Acute respiratory distress syndrome (ARDS) is a critical form of acute lung injury (ALI). Here, we investigated the effect defined combination ten pure phytochemicals in equal proportions weight (NPM) from plants, recommended by Ayurveda for any protective action against lipopolysaccharide (LPS)-induced ALI. Results indicate that NPM markedly improved protein and neutrophil contents, myeloperoxidase hydroxyproline levels, oxidative stress markers (glutathione malonaldehyde), inflammatory cytokines, genes (IL-6, TNF-α, TGF-β, NF-κB/IκBα) BALF/lung tissue. The histopathological examination revealed shielding exhibited on reducing inhibiting inflammation. A substantial drop favipiravir's oral exposure was observed ALI-state compared to normal-state, but upon treatment followed similar behaviour favipiravir alike normal-state without treatment. Overall, results offer potential insight into Ayurvedic recommendations immunity boosting during ALI situations.

Language: Английский

Citations

1