Design and environmentally benign synthesis of novel thiophene appended pyrazole analogues as anti-inflammatory and radical scavenging agents: Crystallographic , in silico modeling, docking and SAR characterization

2017 ◽  
Vol 73 ◽  
pp. 109-120 ◽  
Author(s):  
Malledevarapura Gurumurthy Prabhudeva ◽  
Srinivasan Bharath ◽  
Achutha Dileep Kumar ◽  
Shivalingegowda Naveen ◽  
Neratur Krishnappagowda Lokanath ◽  
...  
Keyword(s):  
In Silico ◽  
Radical Scavenging ◽  
Environmentally Benign ◽  
Benign Synthesis ◽  
In Silico Modeling ◽  
Anti Inflammatory

scholarly journals Cytotoxicity and Pro-Apoptotic, Antioxidant and Anti-Inflammatory Activities of Geopropolis Produced by the Stingless Bee Melipona fasciculata Smith

Biology ◽  
2020 ◽  
Vol 9 (9) ◽  
pp. 292
Author(s):  
Josianne Rocha Barboza ◽  
Francisco Assis Nascimento Pereira ◽  
Renan Amphilophio Fernandes ◽  
Cleydlenne Costa Vasconcelos ◽  
Maria do Socorro de Sousa Cartágenes ◽  
...  
Keyword(s):  
Cell Cycle ◽  
Cell Lines ◽  
Cancer Cell ◽  
In Silico ◽  
Native Species ◽  
Radical Scavenging ◽  
Stingless Bee ◽  
In Vitro Assays ◽  
Cytotoxic Effects ◽  
Anti Inflammatory

Geopropolis is produced by some stingless bee species, such as Melipona fasciculata Smith, a native species from Brazil. This study aims to investigate the antioxidant and anti-inflammatory activities and cytotoxicity effects of geopropolis hydroethanolic extracts against lung (H460 and A549) and ovarian (A2780 and ES2) cancer cell lines and non-tumor (HUVEC) cell lines using chemical identification by LC/MS/MS analysis and in silico assays to determine which compounds are associated with bioactivity. The antioxidant activity of extracts and inhibitory activity against COX enzymes were assessed by in vitro assays; cytotoxicity effect was evaluated by the MTT assay; cell cycle was assessed by flow cytometry and apoptosis by Western blotting. The geopropolis extracts showed great radical scavenging potential, preferential inhibition of COX-2, decreased cancer cell viability, non-cytotoxic effects against the non-tumoral cell line, besides modulating the cell cycle and inducing cancer cell apoptosis through the activation of caspase-3 and PARP protein cleavage. The in silico study suggests that corilagin, typhaneoside, taraxerone and marsformosanone, identified by LC/MS/MS, can be associated with anti-inflammatory activity and cytotoxic effects. Thus, the current study suggests the potential of geopropolis concerning the research field of new pharmacological alternatives regarding cancer therapy.

scholarly journals Cucurbitane-type compounds from Momordica charantia: Isolation, in vitro antidiabetic, anti-inflammatory activities and in silico modeling approaches

2019 ◽  
Vol 87 ◽  
pp. 31-42 ◽  
Author(s):  
Siddanagouda R. Shivanagoudra ◽  
Wilmer H. Perera ◽  
Jose L. Perez ◽  
Giridhar Athrey ◽  
Yuxiang Sun ◽  
...  
Keyword(s):  
In Silico ◽  
Momordica Charantia ◽  
Modeling Approaches ◽  
In Silico Modeling ◽  
Anti Inflammatory

scholarly journals Isoxazoles-A Biocompatible Radical Scavenging Agents: Citrus Juice Mediated Environmentally Benign Synthesis and Characterization

2020 ◽  
Vol 32 (12) ◽  
pp. 2997-3001
Author(s):  
K.R. Raghavendra ◽  
M.G. Prabhudeva ◽  
A. Dileep Kumar ◽  
K. Ajay Kumar ◽  
H.P. Jayadevappa
Keyword(s):  
Hydroxyl Radical ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Environmentally Benign ◽  
Citrus Juice ◽  
Hydroxyl Radical Scavenging Activity ◽  
Benign Synthesis ◽  
Antioxidant Agents ◽  
Isoxazole Derivatives

This study demonstrates the efficient eco-friendly synthesis of a series of isoxazole derivatives 5a-h through (3+2) annulation of chalcones 3a-h and hydroxylamine (4) in citrus juice medium. The synthesized compounds were characterized by spectroscopic and CHN analysis, and assessed in vitro for their antioxidant susceptibilities by DPPH and hydroxyl radical scavenging assays. The result shows that compounds 5a, 5b, 5d and 5h have excellent DPPH and hydroxyl radical scavenging activity in both assays and therefore these molecule could serve as potent antioxidant agents.

scholarly journals IN SILICO DESIGN, SYNTHESIS, CHARACTERIZATION, IN VITRO ANTI-INFLAMMATORY, AND ANTIOXIDANT STUDIES OF 4-ARYL-4H-CHROMENE DERIVATIVES

2017 ◽  
Vol 10 (7) ◽  
pp. 408 ◽  
Author(s):  
Jithila Rajan ◽  
Saranya Krishnan ◽  
Sruthi V Menon ◽  
Subin Mary Zachariah ◽  
Rajasree G Pai ◽  
...  
Keyword(s):  
Melting Point ◽  
In Silico ◽  
Chemical Structure ◽  
Uv Spectroscopy ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
In Silico Design ◽  
Cox 2 ◽  
Anti Inflammatory

Objective: The objective of the study was to explore in silico design, preparation, characterization, and evaluation in vitro of some novel 4H-chromene derivatives as anti-inflammatory and antioxidant agents.Methods: 4-phenyl-4H chromene derivatives were imperiled to in silico modeling studies at the molecular level. The ligands were docked against cyclooxygenase-2 (COX-2) receptor targets using Argus Lab. Based on the result, the derivatives were selected for wet lab synthesis. A highly efficient multicomponent reaction of 4H chromene was carried out by one-step condensation of aldehyde with malononitrile and resorcinol without catalyst in water under ultrasound irradiation. The prepared compounds were characterized by noting their melting point, ultraviolet (UV) spectroscopy, infrared (IR) spectroscopy, and thin layer chromatography (TLC) and were scrutinized for its in vitro anti-inflammatory and antioxidant activitives by in vitro cell culture studies. IR spectra of the two compounds were analyzed and studied. Thus, using melting point, TLC and UV spectroscopy the synthesized compounds were found to be pure and identified chemically. The synthesized compounds were then screened for in vitro antioxidant (by 2,2-diphenyl-1-picrylhydrazyl (DPPH) and hydrogen peroxide free radical scavenging) activity and anti-inflammatory activity by Raw 264.7 cell lines.Result: From the study, it was noticed that chemical structure-2 showed better antioxidant and anti-inflammatory activitives than chemical structure. In the 4-phenyl-4H chromene derivatives, hydroxyl substitution at 7th position and electronegative halogen at 4th position showed better antioxidant and anti-inflammatory activities.Conclusion: The results disclosed that these synthesized derivatives be likely to have moderate action against COX-2 mediated diseases, thereby it may lessen inflammation and agony because of its antioxidant and anti-inflammatory activitives.

scholarly journals Antioxidant, Anti-Inflammatory and Anticancer Activities of Methanolic Extract of Thottea siliquosa: An In Vitro and In Silico Study

2021 ◽  
Vol 16 ◽  
Author(s):  
Amrutha Koottasseri ◽  
Amal Babu ◽  
Anna Augustin ◽  
Joice Tom Job ◽  
Arunaksharan Narayanankutty
Keyword(s):  
Breast Cancer ◽  
Oxidative Stress ◽  
Nitric Oxide ◽  
Cancer Cells ◽  
Bioactive Compounds ◽  
In Silico ◽  
Breast Cancer Cells ◽  
Radical Scavenging ◽  
Lipoxygenase Inhibition ◽  
Anti Inflammatory

Background: Oxidative stress and inflammation are the predominant cause of chronic diseases including multiple forms of cancers. Due to the prominent roles, prevention of these oxidative stress and inflammation is considered to be a target for preventing these disorders. Various natural products and plant extracts prevent the process of free radical-induced damages. Objectives: The present study evaluated the biological properties of Thottea siliquosa, belonging to the family Aristolochiaceae, which is a traditionally used Ayurvedic plant. Methods: Antioxidant assays carried out were DPPH, FRAP, hydrogen peroxide scavenging, and hemolysis inhibition assay; nitric oxide and lipoxygenase inhibition assays were used for anti-inflammatory studies. Anticancer activity was done using human endometrial and breast cancer cells by MTT assay. Bioactive compounds present in T. siliquosa were identified by LCMS and each was docked with various cancer targets including EGFR, VEGFR, GST, COX2, and Lipooxygenase. Results: The results of the present study showed antioxidant properties for the methanolic crude extract of T. siliquosa as DPPH radical scavenging (110.40 ± 4.5µg/mL), FRAP capacity (41.1 ± 6.2), peroxide scavenging (233.4 ± 14.2µg/mL). Besides, anti-inflammatory properties are also evident in terms of nitric oxide radical scavenging (28.76± 3.9 µg/mL) and lipoxygenase inhibition (39.2 ± 3.2µg/mL) assays. In silico analysis confirmed the inhibitory potential of the bioactive compounds of T. siliquosa against cancer drug targets such as EGFR, VEGFR, and inflammatory enzymes cyclooxygenase as well as lipooxygenase. Further, the anticancer activity of the extract has been identified against human endometrial and breast cancer cells. The possible mechanism of anticancer action of the extract is mediated through the apoptosis induction mediated through increased caspase and APAF-1 expression. Conclusion: The study thus concludes that T. siliquosa showed significant antioxidant, anti-inflammatory and anticancer properties. Further studies together with a bioassay-guided fractionation may identify possible bioactive compounds.

scholarly journals In silico and In vitro evaluation of the anti-inflammatory and antioxidant potential of Cymbopogon citratus from North-western Himalayas

2020 ◽  
Author(s):  
Deeksha Salaria ◽  
Rajan Rolta ◽  
Nitin Sharma ◽  
Kamal Dev ◽  
Anuradha Sourirajan ◽  
...  
Keyword(s):  
In Silico ◽  
Chemical Constituents ◽  
Radical Scavenging ◽  
Inflammatory Activity ◽  
Perennial Herb ◽  
Binding Potential ◽  
Western Himalayas ◽  
Cymbopogon Citratus ◽  
Anti Inflammatory

AbstractCymbopogon citratus which is an aromatic perennial herb belonging to family Gramineae is known for its application in food and healthcare industry. The present study attempts to evaluate the potential of essential oil from Cymbopogon citratus (CEO) as an anti-inflammatory and antioxidant agent. CEO showed significant DPPH radical scavenging activity (IC50 - 91.0 ± 9.25 µg/ml), as compared to Ascorbic acid (IC50-33.38 ± 2.29 µg/ml). CEO also exhibited significant in-vitro anti-inflammatory activity with IC50 - 397.11± 1.45µg/ml) as compared to diclofenac sodium (IC50 - 682.98 ± 7.47 µg/ml). Chemical constituents of the oil was determined using Gas Chromatography/Mass Spectroscopy, showed that 8-methyl-3,7-Nonadien-2-one (E), α-Pinene, limonene, citral, limonene oxide and Epoxy-α-terpenyl acetate were the major constituents. The in silico molecular docking study showed phytocompounds of CEO (Caryophyllene oxide and β-caryophyllene) have considerable binding potential with 1HD2 and 5IKQ receptors. PASS prediction of these phytocompounds also confirmed strong anti-inflammatory activity of C. citratus. The ADMET analysis also showed that these phytocompounds are safer to replace the synthetic drugs with side effects. This work establishes the anti inflammatory potential of CEO as an alternative to existing therapeutic approach to treatment of inflammation and also natural source of antioxidant compounds.

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