scholarly journals MOLECULAR DOCKING OF SELECTED BIOACTIVE COMPOUNDS FROM AZADIRACHTA INDICA FOR THE INHIBITION OF COVID19 PROTEASE

2020 ◽  
pp. 71-77
Author(s):  
S. FEBINA BERNICE SHARON
Keyword(s):  
Bioactive Compounds ◽  
Azadirachta Indica ◽  
Binding Energies ◽  
Global Public Health ◽  
Lipinski’S Rule ◽  
Novel Drug ◽  
Native Ligand ◽  
Autodock 4.2

Objective: COVID-19 caused by novel SARS-coronavirus 2 belonging to family Coronaviridae, is a global public health emergency infecting many people all around the world, especially in India with more than 2,98,000 cases. Hence there is a need for a novel drug that counters SARS-CoV2 is the prime requirement at this time. Methods: The present study aimed to assess bioactive compounds found in Azadirachta indica as a potential inhibitor of COVID-19 Mpr °(6Y2E, 6LU7, and 2GTB) by Autodock 4.2, with the Lamarckian Genetic Algorithm. COVID-19 Mpr ° was docked with thirteen bioactive compounds, and docking was analyzed by Autodock 4.2 and Pymol. Nelfinavir and Saquinavir were used as positive standards for comparison. Results: Azadirachtanin, Azadirachtol, and Salannolide, were left out because of the violation of Lipinski’s rule. The binding energies obtained from the docking of 6Y2E with a native ligand, Azadiradione, Beta-sitosterol, Epiazadiradione, Epoxyazadiradione, Kaempferol, Meldenin, Myricetin, Nimbaflavone, Nimbinene, Nimbione, Nimbocinolide, Quercitrin, Vepnin, Saquinavir, and Nelfinavir were-7.32,-6.63,-6.69,-7.52,-5.27,-4.54,-6.07,-4.19,-5.02,-5.58,-6.23,-4.71, -3.72,-6.4,-7.14 and-4.67 kcal/mol respectively. The binding energies obtained from the docking of 6LU7 with the native ligand, Azadiradione, Nimbione, Vepnin, and Saquinavir were-6.14,-6.48,-6.79 and-6.49 kcal/mol correspondingly. The binding energies obtained from the docking of 2GTB with the native ligand, Azadiradione, Epiazadiradione, Epoxyazadiradione, Kaempferol, Meldenin, Myricetin, Nimbaflavone, Nimbione, Nimbocinolide, Quercitrin, Vepnin, Saquinavir, and Nelfinavir were-6.96,-7.13,-6.69,-5.22,-6.44,-5.06,-5.93,-6.66,-5.3,-5.63,-7.11,-6.89 and-5.42kcal/mol, respectively. Conclusion: Azadiradione, Epiazadiradione, Nimbione, and Vepnin seemed to have the greatest potential to act as COVID-19 protease inhibitors. However, further research is necessary to explore their prospective medicinal use in vitro and in vivo conditions.

scholarly journals Therapeutic Potentials of Syzygium fruticosum Fruit (Seed) Reflected into an Array of Pharmacological Assays and Prospective Receptors-Mediated Pathways

Life ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 155
Author(s):  
Jannatul Nasma Rupa Moni ◽  
Md. Adnan ◽  
Abu Montakim Tareq ◽  
Md. Imtiazul Kabir ◽  
A.S.M. Ali Reza ◽  
...  
Keyword(s):  
Bioactive Compounds ◽  
Integrated Approach ◽  
Gas Chromatography Mass Spectrometry ◽  
Clot Lysis ◽  
Lipinski’S Rule ◽  
Lysis Activity ◽  
In Silico Studies ◽  
Immobility Time

Syzygium fruticosum (SF), a valuable Bangladeshi fruit, is considered an alternative therapeutic agent. Mainly, seeds are used as nutritional phytotherapy to ease physical and mental status by preventing chronic diseases. Here, we scrutinized the S. fruticosum seed’s fundamental importance in traditional medicine by following an integrated approach combining in vivo, in vitro, and in silico studies. The SF was fractionated with different solvents, and the ethyl acetate fraction of SF (EaF-SF) was further studied. Mice treated with EaF-SF (200 and 400 mg/kg) manifested anxiolysis evidenced by higher exploration in elevated plus maze and hole board tests. Similarly, a dose-dependent drop of immobility time in a forced swimming test ensured significant anti-depressant activity. Moreover, higher dose treatment exposed reduced exploratory behaviour resembling decreased movement and prolonged sleeping latency with a quick onset of sleep during the open field and thiopental-induced sleeping tests, respectively. In parallel, EaF-SF significantly (p < 0.001) and dose-dependently suppressed acetic acid and formalin-induced pain in mice. Also, a noteworthy anti-inflammatory activity and a substantial (p < 0.01) clot lysis activity (thrombolytic) was observed. Gas chromatography-mass spectrometry (GC–MS) analysis resulted in 49 bioactive compounds. Among them, 12 bioactive compounds with Lipinski’s rule and safety confirmation showed strong binding affinity (molecular docking) against the receptors of each model used. To conclude, the S. fruticosum seed is a prospective source of health-promoting effects that can be an excellent candidate for preventing degenerative diseases.

scholarly journals Docking against Lung cancer protein and Drug-likeliness of Bioactive Compounds from Phymatosorus scolopendria (Burm.F.) Pic. Serm.

2020 ◽  
pp. 437-441
Author(s):  
Sujatha Srinivasan ◽  
Catharin S. Sivaraman ◽  
Ramya R. Issac ◽  
Gayathiri Mahalingam ◽  
Gnana D. R. Roke
Keyword(s):  
Lung Cancer ◽  
Bioactive Compounds ◽  
Vinyl Ester ◽  
In Vivo Studies ◽  
Lipinski’S Rule ◽  
Lipinski’S Rule Of Five ◽  
Gas Chromatography Mass Spectroscopy ◽  
Nitrophenyl Ester

Phymatosorus scolopendria (Burm.F.) Pic. Serm. is a medicinally important fern which is used traditionally by various people all over the World. The aim of this research focuses on the docking against lung cancer protein (2ITO) with bioactive compounds of Phymatosorus scolopendria (Burm.F.) Pic. Serm. which is obtained by using Gas Chromatography Mass Spectroscopy.  The same compounds were analysed using Lipinski’s rule of five for its pharmacological prediction. The bioactive compounds were further referred for ADMET property to find its pharmacokinetic potency and prediction towards its potential as drug in future.   Among the four compounds docked with the Lung cancer protein (2ITO) 4-Nitrophenyl laurate shows high docking score followed by Hexadecanoic acid, 4 Nitrophenyl ester and Myristic acid Vinyl ester. Out of four compounds studied three compounds satisfied the  drug-likeliness based on Lipinski’s rule of five. The present work suggests the bioactive compounds of Phymatosorus scolopendria (Burm.F.) Pic. Serm.  for further in vitro and in vivo studies for its anticancer benefits especially related to lung cancer.

scholarly journals Effects and Mechanisms of Tea and Its Bioactive Compounds for the Prevention and Treatment of Cardiovascular Diseases: An Updated Review

Antioxidants ◽  
2019 ◽  
Vol 8 (6) ◽  
pp. 166 ◽  
Author(s):  
Shi-Yu Cao ◽  
Cai-Ning Zhao ◽  
Ren-You Gan ◽  
Xiao-Yu Xu ◽  
Xin-Lin Wei ◽  
...  
Keyword(s):  
Cardiovascular Diseases ◽  
Bioactive Compounds ◽  
Ischemia Reperfusion Injury ◽  
Ischemia Reperfusion ◽  
Experimental Studies ◽  
Blood Lipid ◽  
High Morbidity ◽  
Global Public Health

Cardiovascular diseases (CVDs) are critical global public health issues with high morbidity and mortality. Epidemiological studies have revealed that regular tea drinking is inversely associated with the risk of CVDs. Additionally, substantial in vitro and in vivo experimental studies have shown that tea and its bioactive compounds are effective in protecting against CVDs. The relevant mechanisms include reducing blood lipid, alleviating ischemia/reperfusion injury, inhibiting oxidative stress, enhancing endothelial function, attenuating inflammation, and protecting cardiomyocyte function. Moreover, some clinical trials also proved the protective role of tea against CVDs. In order to provide a better understanding of the relationship between tea and CVDs, this review summarizes the effects of tea and its bioactive compounds against CVDs and discusses potential mechanisms of action based on evidence from epidemiological, experimental, and clinical studies.

Production of Novel Bioactive Compounds by the Bacteria Associated with Some Marine Sponges of Gulf of Mannar and Palk Bay, Southeast Coast of India

2018 ◽  
Vol 6 (8) ◽  
pp. 183
Author(s):  
V. Ramadas ◽  
G. Chandralega
Keyword(s):  
Bioactive Compounds ◽  
Bacterial Species ◽  
Marine Sponges ◽  
Marine Organisms ◽  
Gulf Of Mannar ◽  
Bacterial Symbionts ◽  
Palk Bay ◽  
Excellent Source

Sponges, exclusively are aquatic and mostly marine, are found from the deepest oceans to the edge of the sea. There are approximately 15,000 species of sponges in the world, of which, 150 occur in freshwater, but only about 17 are of commercial value. A total of 486 species of sponges have been identified in India. In the Gulf of Mannar and Palk Bay a maximum of 319 species of sponges have been recorded. It has been proved that marine organisms are excellent source of bioactive secondary metabolites and number of compounds of originated from marine organisms had been reported to possess in-vitro and in-vivo immuno stimulatory activity. Extracts from 20 sponge species were tested for bacterial symbionts and bioactive compounds were isolated from such associated bacterial species in the present study.

Medicinal Plants and Bioactive Compounds for Diabetes Management: Important Advances for Drug Discovery

2020 ◽  
Vol 26 ◽  
Author(s):  
Kondeti Ramudu Shanmugam ◽  
Bhasha Shanmugam ◽  
Gangigunta Venkatasubbaiah ◽  
Sahukari Ravi ◽  
Kesireddy Sathyavelu Reddy
Keyword(s):  
Herbal Medicine ◽  
Medicinal Plants ◽  
Bioactive Compounds ◽  
Diabetes Management ◽  
Therapeutic Potential ◽  
Public Health Problem ◽  
In Vivo Studies ◽  
Major Public Health Problem

Background : Diabetes is a major public health problem in the world. It affects each and every part of the human body and also leads to organ failure. Hence, great progress made in the field of herbal medicine and diabetic research. Objectives: Our review will focus on the effect of bioactive compounds of medicinal plants which are used to treat diabetes in India and other countries. Methods: Information regarding diabetes, oxidative stress, medicinal plants and bioactive compounds were collected from different search engines like Science direct, Springer, Wiley online library, Taylor and francis, Bentham Science, Pubmed and Google scholar. Data was analyzed and summarized in the review. Results and Conclusion: Anti-diabetic drugs that are in use have many side effects on vital organs like heart, liver, kidney and brain. There is an urgent need for alternative medicine to treat diabetes and their disorders. In India and other countries herbal medicine was used to treat diabetes. Many herbal plants have antidiabetic effects. The plants like ginger, phyllanthus, curcumin, aswagandha, aloe, hibiscus and curcuma showed significant anti-hyperglycemic activities in experimental models and humans. The bioactive compounds like Allicin, azadirachtin, cajanin, curcumin, querceitin, gingerol possesses anti-diabetic, antioxidant and other pharmacological properties. This review focuses on the role of bioactive compounds of medicinal plants in prevention and management of diabetes. Conclusion: Moreover, our review suggests that bioactive compounds have the potential therapeutic potential against diabetes. However, further in vitro and in vivo studies are needed to validate these findings.

scholarly journals Extraction of bioactive compounds from Curcuma longa L. using deep eutectic solvents: In vitro and in vivo biological activities

2021 ◽  
pp. 102697
Author(s):  
Grazielle Oliveira ◽  
Caroline Marques ◽  
Anielle de Oliveira ◽  
Amanda de Almeida dos Santos ◽  
Wanderlei do Amaral ◽  
...  
Keyword(s):  
Bioactive Compounds ◽  
Biological Activities ◽  
Curcuma Longa ◽  
Deep Eutectic Solvents

scholarly journals Mechanisms and Pharmaceutical Action of Lipid Nanoformulation of Natural Bioactive Compounds as Efficient Delivery Systems in the Therapy of Osteoarthritis

Pharmaceutics ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1108
Author(s):  
Oana Craciunescu ◽  
Madalina Icriverzi ◽  
Paula Ecaterina Florian ◽  
Anca Roseanu ◽  
Mihaela Trif
Keyword(s):  
Drug Delivery ◽  
Bioactive Compounds ◽  
Targeted Delivery ◽  
Drug Delivery Systems ◽  
Delivery Systems ◽  
Joint Disease ◽  
Duration Of Action ◽  
Immune System Activation

Osteoarthritis (OA) is a degenerative joint disease. An objective of the nanomedicine and drug delivery systems field is to design suitable pharmaceutical nanocarriers with controllable properties for drug delivery and site-specific targeting, in order to achieve greater efficacy and minimal toxicity, compared to the conventional drugs. The aim of this review is to present recent data on natural bioactive compounds with anti-inflammatory properties and efficacy in the treatment of OA, their formulation in lipid nanostructured carriers, mainly liposomes, as controlled release systems and the possibility to be intra-articularly (IA) administered. The literature regarding glycosaminoglycans, proteins, polyphenols and their ability to modify the cell response and mechanisms of action in different models of inflammation are reviewed. The advantages and limits of using lipid nanoformulations as drug delivery systems in OA treatment and the suitable route of administration are also discussed. Liposomes containing glycosaminoglycans presented good biocompatibility, lack of immune system activation, targeted delivery of bioactive compounds to the site of action, protection and efficiency of the encapsulated material, and prolonged duration of action, being highly recommended as controlled delivery systems in OA therapy through IA administration. Lipid nanoformulations of polyphenols were tested both in vivo and in vitro models that mimic OA conditions after IA or other routes of administration, recommending their clinical application.

Evaluation of anti-diabetic and anti-tumoral activities of bioactive compounds from Phoenix dactylifera L’s leaf: In vitro and in vivo approach

2016 ◽  
Vol 84 ◽  
pp. 415-422 ◽  
Author(s):  
Mouna Chakroun ◽  
Bassem Khemakhem ◽  
Hazem Ben Mabrouk ◽  
Hanen El Abed ◽  
Mohamed Makni ◽  
...  
Keyword(s):  
Bioactive Compounds ◽  
Phoenix Dactylifera

scholarly journals Screening marine algae metabolites as high-affinity inhibitors of SARS-CoV-2 main protease (3CLpro): an in silico analysis to identify novel drug candidates to combat COVID-19 pandemic

2020 ◽  
Vol 63 (1) ◽  
Author(s):  
Ghazala Muteeb ◽  
Adil Alshoaibi ◽  
Mohammad Aatif ◽  
Md. Tabish Rehman ◽  
M. Zuhaib Qayyum
Keyword(s):  
Hydrophobic Interactions ◽  
In Silico Analysis ◽  
Salt Bridge ◽  
Competitive Inhibitor ◽  
Binding Energies ◽  
Dynamics Simulation ◽  
In Vivo Studies ◽  
Energy Calculation

AbstractThe recent dissemination of SARS-CoV-2 from Wuhan city to all over the world has created a pandemic. COVID-19 has cost many human lives and created an enormous economic burden. Although many drugs/vaccines are in different stages of clinical trials, still none is clinically available. We have screened a marine seaweed database (1110 compounds) against 3CLpro of SARS-CoV-2 using computational approaches. High throughput virtual screening was performed on compounds, and 86 of them with docking score <  − 5.000 kcal mol−1 were subjected to standard-precision docking. Based on binding energies (< − 6.000 kcal mol−1), 9 compounds were further shortlisted and subjected to extra-precision docking. Free energy calculation by Prime-MM/GBSA suggested RC002, GA004, and GA006 as the most potent inhibitors of 3CLpro. An analysis of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of RC002, GA004, and GA006 indicated that only RC002 (callophysin A, from red alga Callophycus oppositifolius) passed Lipinski’s, Veber’s, PAINS and Brenk’s filters and displayed drug-like and lead-like properties. Analysis of 3CLpro-callophysin A complex revealed the involvement of salt bridge, hydrogen bonds, and hydrophobic interactions. callophysin A interacted with the catalytic residues (His41 and Cys145) of 3CLpro; hence it may act as a mechanism-based competitive inhibitor. Docking energy and docking affinity of callophysin A towards 3CLpro was − 8.776 kcal mol−1 and 2.73 × 106 M−1, respectively. Molecular dynamics simulation confirmed the stability of the 3CLpro-callophysin A complex. The findings of this study may serve as the basis for further validation by in vitro and in vivo studies.

scholarly journals Atividade do óleo de Eucalyptus citriodora e Azadirachta indica no controle de Colletotrichum acutatum em morangueiro

2010 ◽  
Vol 36 (3) ◽  
pp. 228-232 ◽  
Author(s):  
Cláudia Regina Dias-Arieira ◽  
Lucas da Rocha Ferreira ◽  
Jailson de Oliveira Arieira ◽  
Edenilson Gonçalves Miguel ◽  
Mateus Augusto Donega ◽  
...  
Keyword(s):  
Azadirachta Indica ◽  
Colletotrichum Acutatum ◽  
Eucalyptus Citriodora

A flor-preta é uma das doenças mais importantes do morangueiro e a busca por alternativas de controle tem sido uma constante, principalmente em áreas de cultivo orgânico. Assim, objetivou-se avaliar a eficiência, in vitro e in vivo, dos óleos de Eucalyptus citriodora e Azadirachta indica no controle de Colletotrichum acutatum em morangueiro. No experimento in vitro determinou-se a inibição do crescimento micelial quando o fungo foi submetido aos extratos nas concentrações de 0; 0,25; 0,5; 1,0 e 1,5%. No campo, avaliou-se o controle da doença com a aplicação dos óleos nas concentrações de 0, 0,5 e 1,0%, pulverizados em intervalos de 7, 15 e 30 dias, em plantas inoculadas com suspensão de 10(6) conídios/mL. As avaliações foram realizadas semanalmente, observando-se a ocorrência e tamanho de lesões no pedúnculo e nos frutos, abortamento floral, produtividade, e ocorrência natural da doença. In vitro todos os tratamentos apresentaram redução significativa do crescimento micelial do fungo quando comparados ao controle. No campo, apenas o óleo de nim apresentou efeito significativo, reduzindo o abortamento floral e a ocorrência de frutos doentes advindos de flores inoculadas. Porém, maior ocorrência natural de doença foi observada quando a dosagem de 1,0% foi aplicada semanalmente.

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