scholarly journals Anti-Inflammatory and Antioxidant Activities of Terpene- and Polyphenol-Rich Premna odorata Leaves on Alcohol-Inflamed Female Wistar Albino Rat Liver

Molecules ◽  
2020 ◽  
Vol 25 (14) ◽  
pp. 3116
Author(s):  
Abeer H. Elmaidomy ◽  
Hani A. Alhadrami ◽  
Elham Amin ◽  
Hanan F. Aly ◽  
Asmaa M. Othman ◽  
...  
Keyword(s):  
Crude Extract ◽  
Metabolic Profiling ◽  
In Silico ◽  
Albino Rats ◽  
Ionization Mass ◽  
Plant Metabolites ◽  
Scavenger Activity ◽  
In Silico Admet ◽  
Ros Scavenger ◽  
Anti Inflammatory

Premna odorata Blanco (Lamiaceae) is an ethnomedicinal plant native to different tropical regions. Although some reports addressed their anti-inflammatory, cytotoxic, and antituberculotic effects, their hepatoprotective potential is yet to be discovered. Accordingly, this study investigated the crude extract and different fractions of the plant leaves; metabolic profiling using liquid chromatography/high-resolution electrospray ionization mass spectroscopy (LC–HRESIMS) analysis, in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties for the dereplicated metabolite via online PreADMET program, ROS scavenger activity on the Hep G2 human liver cancer cell line, and the possible hepatic cellular treatment effects in alcohol-inflamed liver female Wistar albino rats. Metabolic profiling dereplicated a total of 28 metabolites from the crude extract and its various fractions. In silico ADMET and ROS scavenger activity screening suggested plant metabolites are of potential bioactivity. In vivo hepatic treatment with crude, defatted crude, and n-hexane leave extracts suggested all extracts significantly improved liver damage, which was indicated by the reduction of elevated serum levels of bilirubin, AST, ALT, ALP, CRP, TNF-α, ICAM-1, VCAM-1, and MDA. The reduced levels of GSH and TAC were normalized during the study. Histological examinations of liver tissue showed collagen fiber distribution nearly back to its normal pattern. The anti-inflammatory and antioxidant potentials of Premna odorata extracts could be partly related to the combined effects of these phytochemicals or their synergistic interactions.

scholarly journals Cytotoxic Potential, Metabolic Profiling, and Liposomes of Coscinoderma sp. Crude Extract Supported by in silico Analysis

2021 ◽  
Vol Volume 16 ◽  
pp. 3861-3874
Author(s):  
Arafa Musa ◽  
Abeer H Elmaidomy ◽  
Ahmed M Sayed ◽  
Sami I Alzarea ◽  
Mohammad M Al-Sanea ◽  
...  
Keyword(s):  
Crude Extract ◽  
Metabolic Profiling ◽  
In Silico ◽  
In Silico Analysis ◽  
Cytotoxic Potential ◽  
Silico Analysis

scholarly journals In silico, ADMET and Docking Analysis for the Compounds of Chloroform Extract of Tinospora cardifolia (Wild.) Identified by GC-MS and Spectral Analysis for Antidiabetic and Anti-Inflammatory Activity

2022 ◽  
Vol 34 (2) ◽  
pp. 342-354
Author(s):  
D. Senthil Kumar ◽  
D. Karthikeyan ◽  
Biswabara Roy
Keyword(s):  
In Silico ◽  
Glucose Transporter ◽  
Uv Spectroscopy ◽  
Chloroform Extract ◽  
Peroxisome Proliferator ◽  
Glucose Transporter 1 ◽  
Docking Analysis ◽  
Ms Analysis ◽  
In Silico Admet ◽  
Anti Inflammatory

The present study was aimed to phytochemical and GC-MS analysis for chloroform extract of Tinospora cardifolia. The structure of the compounds was further confirmed by UV-spectroscopy and FTIR study. The in silico study like molecular, physico-chemical and drug likeliness property was carried out by computational approaches for the identified molecules. Further toxicity potential and pharmacokinetic profile were also determined. The study was carried out using OSIRIS data warrior and Swiss ADME tools. The docking analysis was carried out for the antidiabetic and anti-inflammatory profiles. The compounds were targeted for α-glucosidase, peroxisome proliferator-activated receptor, glucose transporter-1, cyclo-oxygenase-1 & 2 inhibitions. There were around 12 compounds identified by GC-MS analysis. All the compounds exhibited moderate to good drug likeliness and pharmacokinetic potentials. The molecules showed a good bioactivity score against enzyme receptors. The ADMET prediction showed PGP and CYP-inhibitory effects with the least toxic profile. The docking analysis showed strong binding affinity of [1S-(1α,3aα,4α,6aα)]-1H,3H-furo[3,4-c]furan tetrahydrophenyl (molecule-7) on targeted proteins under investigation.

Natural Products with tandem Anti-inflammatory, Immunomodulatory and Anti-SARS-CoV/2 effects: A Drug Discovery Perspective against SARS-CoV-2

2021 ◽  
Vol 28 ◽  
Author(s):  
Luana N. O. Leal da Cunha ◽  
Tiago Tizziani ◽  
Gabriella B. Souza ◽  
Monalisa A. Moreira ◽  
José S. S. Neto ◽  
...  
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
In Silico ◽  
Biological Activities ◽  
Cysteine Proteases ◽  
Drug Candidate ◽  
Plant Metabolites ◽  
Drug Candidates ◽  
In Silico Studies ◽  
Anti Inflammatory

Background: COVID-19 is still causing victims with long-term health consequences, mass deaths, and collapsing healthcare systems around the world. The disease has no efficient drugs. However, previous studies revealed that SARS-CoV-2 and SARS-CoV have 96% and 86.5% similarities in cysteine proteases (3CLpro) and papain-like protease (PLpro) sequences, respectively. This resemblance could be significant in the search for drug candidates with antiviral effects against SARS-CoV-2. Objective: This paper is a compilation of natural products that inhibit SARS-CoV 3CLpro and PLpro and, concomitantly, reduce inflammation and/or modulate the immune system as a perspective strategy for COVID-19 drug discovery. It also presents in silico studies performed on these selected natural products using SARS-CoV-2 3CLpro and PLpro as targets to propose a list of hit compounds. Method: The plant metabolites were selected in the literature based on their biological activities on SARS-CoV proteins, inflammatory mediators, and immune response. The consensus docking analysis was performed using four different packages. Results: Seventy-nine compounds reported in the literature with inhibitory effects on SARS-CoV proteins were reported as anti-inflammatory agents. Fourteen of them showed in previous studies immunomodulatory effects. Five and six of these compounds showed significant in silico consensus as drug candidates that can inhibit PLpro and 3CLpro, respectively. Our findings corroborated recent results reported on anti-SARS-CoV-2 in the literature. Conclusion: This study revealed that amentoflavone, rubranoside B, savinin, psoralidin, hirsutenone, and papyriflavonol A are good drug candidate for the search of antibiotics against COVID-19.

Synthesis, In-Silico Potential Enzymatic target predictions, Pharmacokinetics, Toxicity, Anti-Microbial and Anti-Inflammatory Studies of Bis-(2-methylindolyl) methane Derivatives

2021 ◽  
Vol 17 ◽  
Author(s):  
Dnyaneshwar T Nagre ◽  
Suraj N. Mali ◽  
Bapu R. Thorat ◽  
Swapnali A. Thorat ◽  
Atul R. Chopade ◽  
...  
Keyword(s):  
In Silico ◽  
Salmonella Typhi ◽  
Fungal Species ◽  
Resonance Spectroscopy ◽  
Bacterial Strains ◽  
Standard Drug ◽  
Antibacterial And Antifungal Activities ◽  
In Silico Admet ◽  
Anti Inflammatory

Background: The bis(indolyl)methanes (BIMs) scaffold is being reported for wide varieties of pharmacological profiles including anti-bacterial, anti-proliferative, anti-cancer, cytotoxic, insecticidal, analgesic, antioxidant, and anti-inflammatory agents. Materials and Methods: A series of bis(indolyl)methanes have been synthesized using greener and new approach using the reaction of different substituted aldehydes and indole in presence of easily available and biodegradable base such as piperidine in acetic acid at room temperature and characterized with ultraviolet–visible spectrophotometry (UV–Vis or UV/Vis),Fourier-transform infrared spectroscopy (FTIR), nuclear magnetic resonance spectroscopy(NMR),etc. The antibacterial and antifungal activities were also carried out against Staphylococcus aureus (RCMB 000106) and Bacillis subtilis (RCMB 000107), as two Gram positive bacterial strains and Salmonella typhi and Escherichia coli (RCMB 000103), as two Gram negative bacterial strains. Fungal Species such as Candida Albicans, Penicillium chrysogenum, Aspergillus niger were also used for in-vitro antifungal evaluation. All our newly synthesized 14 compounds (4a-4n) were subjected for anti-inflammatory activity in-vitro and compared with known standard drug Aceclofenac. Results and Conclusions: Our newly synthesized compounds showed good to moderate antibacterial agents, in-silico ADMET and anti-inflammatory profiles. We hope that our current study would aid future developments of bis(indolyl)methanes as antibacterial and anti-inflammatory agents.

Synthesis, Docking, in silico ADMET and Pharmacological Evaluation of Some N-acetyl Pyrazole and Quinoline Conjugates

2020 ◽  
Vol 17 (8) ◽  
pp. 1015-1026
Author(s):  
Nargisbano Ayyub Peerzade ◽  
Shravan Yegu Jadhav ◽  
Raghunath Bhikaji Bhosale ◽  
Amol Anantrao Kulkarni ◽  
Bhushan Dnyandeo Varpe
Keyword(s):  
Antioxidant Activity ◽  
Ascorbic Acid ◽  
In Silico ◽  
Amylase Activity ◽  
Antimalarial Activity ◽  
In Silico Admet ◽  
Anti Oxidant ◽  
Anti Inflammatory ◽  
Almost All

Background: Pyrazolines are reported having anti-inflammatory, anti-oxidant and antidiabetic activities in the literature. Drugs like celecoxib, antipyrine, etc. are structurally similar to the designed compounds. Objectives: To synthesize and characterize N-acetyl pyrazole and quinoline conjugates and test them for Anti-inflammatory, Antioxidant, Antibacterial, Antiamylase and Antimalarial activities. Methods: A series of methoxy substituted quinoline based pyrazoline derivatives (2a-2j) were synthesized in good to excellent yield from corresponding quinoline chalcones (1a-1j). The synthesized compounds were characterized and screened for their in vitro anti-inflammatory, antioxidant, antiamylase, antibacterial and antimalarial activities. Docking and in silico ADMET studies were performed with PDB: 3LN1. Results: Compounds 2b, 2i and 2j showed significant anti-inflammatory activity as compared to standard sodium diclofenac. All compounds (2a-2j) showed excellent antioxidant activity for DPPH even more than standard ascorbic acid. Compounds 2e, 2f, 2h and 2i showed excellent antioxidant activity for NO. as compared to standard ascorbic acid. Compound 2f showed significant antioxidant activity for SOR. Almost all the compounds showed significant antibacterial as well as anti-amylase activity with few exceptions, whereas compounds 2f, 2h and 2j showed potent antimalarial activity. Conclusion: Compounds have shown good anti-inflammatory activities as compared with diclofenac. All the synthesized pyrazoline derivatives showed excellent anti-amylase activity as compared to standard acarbose. Also, compounds have shown good antioxidant antibacterial and antimalarial activities.

Synthesis of Novel Aryl (4-Aryl-1h-Pyrrol-3-Yl) (Thiophen-2-Yl) Meth-anone Derivatives: Molecular Modelling, In Silico Admet, Anti-Inflammatory and Anti-Ulcer Activities

2020 ◽  
Vol 19 ◽  
Author(s):  
MD Arif Pasha ◽  
Sumanta Mondal ◽  
Naresh Panigrahi
Keyword(s):  
In Silico ◽  
Docking Studies ◽  
Active Site Residues ◽  
New Class ◽  
In Silico Admet ◽  
Sequential Addition ◽  
Anti Inflammatory ◽  
Cox 1 ◽  
Autodock 4.2

Background:: A series of novel aryl (4-aryl-1H-pyrrol-3-yl) (thiophen-2-yl) methanone derivatives was synthe-sized from sequential addition reaction with chalcones and toluenesulfonylmethyl isocyanide (TosMIC). Methods: The de-rivatives were screened against anti-inflammatory, anti-ulcer activities with an inhibition of 80.65% for PY-5 compound at 200mg/kg and inhibition of 77.5% for PY-1 compound at 200mg/kg. Active anti-inflammatory agents were subjected to in-vitro Cyclooxygenase (COX) inhibition assay. The interactions between the synthesized compounds and active site residues of proteins COX-1 (3N8Y), COX-2 (1PXX), H+/K+ ATPase (2XZB) were investigated by using molecular docking studies using autodock 4.2. Results and Conclusion:: In silico drug likeliness and toxicity prediction studies were carried by OSIRIS property explorer and admetSAR prediction tool which predicts that two compounds of PY-5 and PY-1 shows a new class of potential anti-inflammatory and anti-ulcer agents and serves as new anti-inflammatory and anti-ulcer drugs after further investigation.

Valorization of the Pharmacological Potential of Phytochemical Compounds Contained in the Crude Extract of the Root of a Plant of Withania frutescens L

2019 ◽  
Author(s):  
A. EL Moussaoui ◽  
F. Jawhari ◽  
K. EL Ouahdani ◽  
I. Es-Safi ◽  
D. Bousta ◽  
...  
Keyword(s):  
Crude Extract ◽  
Control Group ◽  
Root Extract ◽  
Nacl Solution ◽  
Phytochemical Compounds ◽  
Anti Inflammatory ◽  
Pharmacological Potential

Our present study focuses on the evaluation of the analgesic, anti-inflammatory and healing activity of Withania frutescens L. The anti-inflammatory result has an inhibition percentage of 78.87% ± 7.08 at 450 mg/kg and 75.14% ± 6.39 at 400 mg/kg and 89.75% ± 3.44 for diclofenac (1%). When applied locally, the 10% cream has an inflammation inhibition of 96.87% ± 5.85 and 76.14% ± 7.88 for the 5% cream with 89.87 ± 6.20 of reference (Indomethacin). The abdominal contractions of rats treated with the root extract are significantly lower than those of the control group that received only physiological NaCl solution, with 41.20 ± 2.30 for the extract and 82.20 ± 5.04 for NaCl and 53.40 ± 4.94 for the reference. The healing activity of the studied extract records a percentage of contraction of about 93.20% ± 3.36 (Extract 10%), 84.50% ± 3.84 (Extract 5%), 48.47% ± 2.15 (control) and 81.88 ± 2.24 for the reference.

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