scholarly journals In vivo and in silico Evaluation of Analgesic and Hypoglycemic Activities of Roots of Acacia nilotica, Azadirachta indica and Justica adhatoda

2021 ◽  
Vol 20 (2) ◽  
pp. 185-197
Author(s):  
Fahad Hussain ◽  
Poushali Saha ◽  
Fahad Imtiaz Rahman ◽  
Mohammad Salim Hossain ◽  
SM Abdur Rahman
Keyword(s):  
Blood Glucose ◽  
Binding Energy ◽  
Azadirachta Indica ◽  
Oral Bioavailability ◽  
In Silico ◽  
Diclofenac Sodium ◽  
Acacia Nilotica ◽  
Specific Chemical ◽  
Root Extracts ◽  
Methanol Extracts

The present study focuses on the investigation of methanol extracts of roots of three indigenous plants of Bangladesh namely Acacia nilotica, Azadirachta indica and Justicia adhatoda to evaluate their analgesic and hypoglycemic activities in experimental animal model along with in silico modelling of several compounds present in the root extracts of these plants. Analgesic and hypoglycemic activities were evaluated in Swiss albino mice using acetic acid-induced writhing inhibition method and glucose tolerance test, respectively. In silico molecular docking and ADME study was conducted to assess the binding affinity with the target receptors and oral bioavailability of the compounds. The methanol extracts of A. nilotica, J. adhatoda and A. indica roots at a dose of 400 mg/kg body weight reduced the number of writhes by 61.53%, 54.61% and 47.69%, respectively compared to standard diclofenac sodium (70.77% at a dose of 50 mg/kg bw) (p<0.05). A. nilotica and A. indica root extracts showed significant hypoglycemic activity at a dose of 400 mg/kg bw (% reduction of blood glucose 43.66 and 37.55% respectively, p<0.001) and J. adhatoda root extract reduced the blood glucose level by 33.71% (p<0.001) compared to that of standard drug, glibenclamide (57.46% reduction of blood glucose) after 120 minutes of administration. Among the computationally tested compounds, flavan-3-ol showed the lowest binding energy (-8.7 kcal/mol) with both COX-1 and COX-2 compared to standard diclofenac sodium (-7.8 kcal/mol). On the other hand, quercetin demonstrated the lowest binding energy (-8.8 kcal/mol) with ATP-sensitive potassium channel with Sulfonylurea Receptor 1 subunit among the tested compounds compared to standard glibenclamide (-9.3 kcal/mol). All the compounds showed high oral bioavailability in ADME analysis. Among all the root extracts, A. nilotica exhibited the most promising analgesic and hypoglycemic activities and should be employed to future investigation for isolating specific chemical constituents. Dhaka Univ. J. Pharm. Sci. 20(2): 185-197, 2021 (December)

scholarly journals Effect of Azadirachta indica Bio-Compounds against KpsM Protein of Acinetobacter baumannii

2021 ◽  
pp. 773-780
Author(s):  
V. Thiru Kumaran ◽  
A. S. Smiline Girija ◽  
P. P. Sankar Ganesh ◽  
J. Vijayashree Priyadharshini
Keyword(s):  
Binding Energy ◽  
Acinetobacter Baumannii ◽  
Azadirachta Indica ◽  
Nosocomial Infections ◽  
In Silico ◽  
Experimental Studies ◽  
Docking Simulation ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Selection Of

Background: Acinetobacter baumannii was considered as a low priority pathogen earlier, and is been now reported as a priority pathogen causing nosocomial infections. Selection of natural compounds to target the organism is the need of the hour. Aim: This study is aimed to target the KpsM protein of A. baumannii with the bio-compounds from Azadirachta indica using in-silico docking analysis. Materials and Methods: KpsM protein was retrieved and optimisation of protein was done. After that optimization and ligand preparation was carried out. It was continued by molinspiration assessment of the molecular properties of selected compounds. It was followed by docking simulation and docking visualisation. Results: Out of the 7 compounds of Azadirachta indica, dihydro diisoeugenol is the best compound to act on the KpsM protein of Acinetobacter baumannii and a binding energy of -6.83Kcal/Mol. Conclusion: The findings of the study reports isoeugenol with more binding energy than other compounds towards the selected protein KpsM of Acinetobacter baumannii. However it requires further experimental studies to understand the mechanism of its actions and safety.

Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach

2018 ◽  
Vol 15 (1) ◽  
pp. 82-88 ◽  
Author(s):  
Md. Mostafijur Rahman ◽  
Md. Bayejid Hosen ◽  
M. Zakir Hossain Howlader ◽  
Yearul Kabir
Keyword(s):  
Binding Energy ◽  
Middle East ◽  
Virtual Screening ◽  
In Silico ◽  
Screening Method ◽  
Middle East Respiratory Syndrome ◽  
Cytochrome P450 Enzymes ◽  
Drug Molecules ◽  
Essential Enzyme ◽  
Reduced Toxicity

Background: 3C-like protease also called the main protease is an essential enzyme for the completion of the life cycle of Middle East Respiratory Syndrome Coronavirus. In our study we predicted compounds which are capable of inhibiting 3C-like protease, and thus inhibit the lifecycle of Middle East Respiratory Syndrome Coronavirus using in silico methods. </P><P> Methods: Lead like compounds and drug molecules which are capable of inhibiting 3C-like protease was identified by structure-based virtual screening and ligand-based virtual screening method. Further, the compounds were validated through absorption, distribution, metabolism and excretion filtering. Results: Based on binding energy, ADME properties, and toxicology analysis, we finally selected 3 compounds from structure-based virtual screening (ZINC ID: 75121653, 41131653, and 67266079) having binding energy -7.12, -7.1 and -7.08 Kcal/mol, respectively and 5 compounds from ligandbased virtual screening (ZINC ID: 05576502, 47654332, 04829153, 86434515 and 25626324) having binding energy -49.8, -54.9, -65.6, -61.1 and -66.7 Kcal/mol respectively. All these compounds have good ADME profile and reduced toxicity. Among eight compounds, one is soluble in water and remaining 7 compounds are highly soluble in water. All compounds have bioavailability 0.55 on the scale of 0 to 1. Among the 5 compounds from structure-based virtual screening, 2 compounds showed leadlikeness. All the compounds showed no inhibition of cytochrome P450 enzymes, no blood-brain barrier permeability and no toxic structure in medicinal chemistry profile. All the compounds are not a substrate of P-glycoprotein. Our predicted compounds may be capable of inhibiting 3C-like protease but need some further validation in wet lab.

Isolation and in silico prediction of potential drug-like compounds from Anethum sowa L. root extracts targeted towards cancer therapy

2019 ◽  
Vol 78 ◽  
pp. 242-259 ◽  
Author(s):  
Md. Moshfekus Saleh-e-In ◽  
Ayan Roy ◽  
Muhammad Abdullah Al-Mansur ◽  
Choudhury Mahmood Hasan ◽  
Md. Matiur Rahim ◽  
...  
Keyword(s):  
Cancer Therapy ◽  
In Silico ◽  
Potential Drug ◽  
In Silico Prediction ◽  
Root Extracts ◽  
Anethum Sowa

scholarly journals IN SILICO STUDIES ON FUNCTIONALIZED AZAGLYCINE DERIVATIVES CONTAINING 2, 4-THIAZOLIDINEDIONE SCAFFOLD ON MULTIPLE TARGETS

2017 ◽  
Vol 9 (8) ◽  
pp. 209 ◽  
Author(s):  
Arifa Begum ◽  
Shaheen Begum ◽  
Prasad Kvsrg ◽  
Bharathi K.
Keyword(s):  
Molecular Docking ◽  
Oral Bioavailability ◽  
In Silico ◽  
Viral Infections ◽  
Target Prediction ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Molecular Docking Studies ◽  
In Silico Studies ◽  
Glycine Derivative

Objective: The 2, 4-thiazolidinedione containing compounds could lead to most promising scaffolds with higher efficiency toward the targets recognized for its antidiabetic activity when combined with azaglycine moiety. The objective of the present work was to merge functionalized aza glycines with 2, 4-thiazolidinediones, perform in silico evaluation by molecular properties prediction and undertake the molecular docking studies with targets relevant to diabetes, bacterial and viral infections using Swiss Dock programme for unraveling the target identification which can be used for further designing.Methods: (i) In silico studies were performed using Molinspiration online tool, Swiss ADME website and Swiss Target Prediction websites to compute the physicochemical descriptors, oral bioavailability and brain penetration. (ii) Molecular docking studies were performed using Swiss Dock web service for enumeration of binding affinities and assess their biological potentiality.Results: The results predicted good drug likeness, solubility, permeability and oral bioavailability for the compounds. All the compounds showed good docking scores as compared to the reference drugs. The N-oleoyl functionalized aza glycine derivative demonstrated superior binding properties towards all the studied target reference proteins, suggesting its significance in pharmacological actions.Conclusion: The binding interactions observed in the molecular docking studies suggest good binding affinity of the oleoyl functionalized aza glycine derivative, indicating that this derivative would be a promising lead for further investigations of anti-viral, anti-inflammatory and anti-diabetic activities.

scholarly journals ASSESSMENT OF AIR POLLUTION TOLERANCE INDEX OF PLANTS: A COMPARATIVE STUDY

2017 ◽  
Vol 9 (7) ◽  
pp. 83 ◽  
Author(s):  
Aasawari A. Tak ◽  
Umesh B. Kakde
Keyword(s):  
Air Pollution ◽  
Azadirachta Indica ◽  
Tree Species ◽  
Tectona Grandis ◽  
Acacia Nilotica ◽  
Tolerance Index ◽  
Tamarindus Indica ◽  
Cassia Fistula ◽  
Pollution Tolerance ◽  
Air Pollution Tolerance Index

Objective: Air pollution is one of the major global tribulations in many developing cities around the world. Addressing this sort of pollution is more intricate than other ecological challenges. As pollution is an upcoming issue, we aimed at assessing the air pollution tolerant plants from roadside exposed to vehicular air pollution from two different locations in Thane city.Methods: In the present study, commonly available ten roadside tree species selected from polluted and control area, and their air pollution tolerance index (APTI) determined in Thane city. The biochemical parameters viz. pH, ascorbic acid, total chlorophyll, relative water content (RWC) were considered to calculate APTI by using standard method.Results: The study shows that the control site has more APTI than the polluted site. The APTI observed minimum in Tectona grandis 5.2±0.3247 and maximum in Azadirachta indica 13.5±0.4404. Reduction in APTI at polluted site shows that Alstonia scholaris (6.6%), Tamarindus indica (8.8%) and Azadirachta indica (10.3%) were the most tolerant tree species, while Tectona grandis (47.5%), Acacia nilotica (27.4%) and Cassia fistula (20.7%) were more sensitive tree species. The results showed the order of tolerance (% difference in APTI) as Alstonia scholaris (6.6%)>Tamarindus indica (8.8%)>Azadirachta indica (10.3%)>Moringa pterygosperma (11.9%)>Mangifera indica (13.9%)>Bahunia variegate (14.3%)>Annona squamosa (18.7%)>Cassia fistula (20.7%)>Acacia nilotica (27.4%)>Tectona grandis (47.5%).Conclusion: Tolerant trees species can serve as a sink, and sensitive tree species can act as an indicator for air pollution mitigation. Thus, this study provides useful insights for selecting tolerant species for future planning and Greenbelt development in urban areas.

scholarly journals Use of neem (Azadirachta indica A. Juss) as a biopesticide in agriculture: A review

2020 ◽  
Vol 1 (2) ◽  
pp. 100-117
Author(s):  
Kripa Adhikari ◽  
Sudip Bhandari ◽  
Dikshya Niraula ◽  
Jiban Shrestha
Keyword(s):  
Azadirachta Indica ◽  
Insect Pests ◽  
Reproductive Potential ◽  
Neem Extract ◽  
Fast Growing ◽  
Root Extracts ◽  
Pests And Diseases ◽  
Pest Damage ◽  
Azadirachtin A ◽  
Growth And Reproduction

Neem (Azadirachta indica A. Juss) is a member of Meliaceae family, a fast-growing tropical evergreen plant whose products were found effective against economically important insect pests and diseases. All parts of this plant particularly leaf, bark, and root extracts have the biopesticidal activities. Azadirachtin, a biopesticide obtained from neem extract, can be used for con-trolling various insect pests in agriculture. It acts on insects by repelling them, by inhibiting feeding, and by disrupting their growth, and reproduction. Neem-based formulations do not usually kill insects directly, but they can alter their behavior in significant ways to reduce pest damage to crops and reduce their reproductive potential. The neem is considered as an eas-ily accessible, eco-friendly, biodegradable, cheap, and non-toxic biopesticide which control the target pests. Thus, this re-view highlighted the extract, byproducts and roles of neem that can be used as potential biopesticide in agriculture.

scholarly journals Acute Toxicity, Phytochemical Screening, Analgesic, and Anti-Inflammatory Activities of Aqueous and Methanol Root Extracts of Maerua triphylla A. Rich. (Capparaceae)

2021 ◽  
Vol 2021 ◽  
pp. 1-9
Author(s):  
Brian Muyukani Wangusi ◽  
Laetitia Wakonyu Kanja ◽  
Isaac Mpapuluu Ole-Mapenay ◽  
Jared Misonge Onyancha
Keyword(s):  
Acetic Acid ◽  
Diclofenac Sodium ◽  
Root Extract ◽  
Phytochemical Screening ◽  
Paw Edema ◽  
Reference Drug ◽  
Root Extracts ◽  
Significant Difference ◽  
Anti Inflammatory ◽  
Aqueous Root Extract

Maerua triphylla root extracts are used by Maasai and Kikuyu communities in Kenya to manage headaches, stomachaches, migraines, and rheumatism. However, scientific data on their safety and efficacy are limited. The current study aims to investigate the safety, phytochemical constituents, analgesic, and anti-inflammatory activities of M. triphylla root extracts. Aqueous and methanol M. triphylla root extracts were prepared by cold maceration, and the extracts’ safety was evaluated using Wistar rats according to the Organization for Economic Cooperation and Development (2008) guidelines. Standard qualitative phytochemical screening methods were used for the detection of various phytochemical groups in the extracts. Analgesic activity assay in Swiss albino mice was done using the acetic acid-induced writhing test, while anti-inflammatory activity was determined in Wistar rats using the acetic acid-induced paw edema method. The methanol and aqueous extracts revealed LD50 > 2000 mg/kg bw, classifying them as nontoxic. The presence of cardiac glycosides, flavonoids, alkaloids, and phenols was observed in both extracts. However, saponins were only present in the methanol extract. In the analgesic study, mice that received 100 mg/kg bw and 500 mg/kg bw of aqueous root extract of M. triphylla had significantly lower acetic acid-induced writhing than mice that received acetylsalicylic acid 75 mg (reference drug) ( p < 0.05 ). Additionally, mice that received 500 mg/kg bw of methanol root extract of M. triphylla had significantly lower acetic acid-induced writhing than mice that received the acetylsalicylic acid 75 mg ( p < 0.05 ). In the anti-inflammatory study, there was no significant difference ( p < 0.05 ) between the inhibitory activity of different doses of the aqueous root extract of M. triphylla and a 50 mg/kg dose of diclofenac sodium (reference drug) on acetic acid-induced paw edema in rats. Moreover, there was no significant difference in the inhibitory activity of 100 mg/kg bw and 500 mg/kg bw doses of the methanol root extract of M. triphylla and a 50 mg/kg dose of diclofenac sodium on acetic acid-induced paw edema ( p > 0.05 ). These findings suggest that the roots of M. triphylla may be useful in the safe mitigation of pain and inflammation and therefore support their ethnomedicinal use in the management of pain and inflammation.

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