Synthesis, Molecular Docking, in vitro Antiproliferative and Antioxidant Activity of Novel Pyrrolidinyl-Carbazole Derivatives

2018 ◽  
Vol 14 (8) ◽  
Author(s):  
Padmaja Pannala ◽  
Pedavenkatagari Narayana Reddy ◽  
Basireddy V. Subba Reddy ◽  
Sunil Misra ◽  
Koude Dhevendar ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Carbazole Derivatives

scholarly journals In vitro and molecular docking analysis of chalconeimine derivatives with α-glucosidase

2020 ◽  
Vol 16 (11) ◽  
pp. 949-957
Author(s):  
R Asaithambi ◽  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Docking Analysis ◽  
Molecular Docking Analysis

It is known that α-glucosidase is linked with the antioxidant activity. Therefore, it is of interest to document the in- vitro and molecular docking analysis of chalconeimine derivatives with α-glucosidase (PDB ID: 2ZEO) for further consideration.

CHEMICAL PROFILING OF BUCHANANIA LANZAN SPRENG ESSENTIAL OIL AND ITS BIOLOGICAL ACTIVITIES

2020 ◽  
pp. 103-108
Author(s):  
AJITH S ◽  
KRISHNA V ◽  
RAVI KUMAR S ◽  
VINAY KUMAR NM
Keyword(s):  
Antioxidant Activity ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Essential Oil ◽  
Essential Oils ◽  
Bioactive Compounds ◽  
Biological Activities ◽  
Dna Gyrase ◽  
Diffusion Method

Objective: The present study was designed to evaluate the chemical composition of the essential oil of Buchanania lanzan Spreng extracted from the seeds and to evaluate in vitro antimicrobial antioxidants and molecular docking studies of the major bioactive compounds of essential oil. Methods: The essential oil was obtained by hydrodistillation of the B. lanzan seeds and analyzed by gas chromatography-mass spectrometry (GC-MS). Antibacterial activity was evaluated against Pseudomonas aeruginosa, Salmonella typhi, Vibrio cholerae, Staphylococcus aureus, and Streptococcus pneumoniae clinical isolates by disk diffusion method and resazurin assay determined the minimum inhibitory concentration. The in vitro antioxidant activity was determined by 2,2-diphenyl-1-picrylhydrazyl (DPPH) and hydrogen peroxide (H2O2) scavenging assay; the essential oil major bioactive compounds are Androstan-3-ol, Campesterol, and γ-Sitosterol were docked against bacterial protein DNA gyrase. Results: GC-MS analysis exhibited the presence of 19 bioactive compounds. The essential oil showed that significant antibacterial activity was noticed against V. cholerae and S. typhi with the highest zone of inhibition 15.67–1.20 and 13.83–0.33, respectively. Antioxidant activity in DPPH and H2O2 scavenging assays with IC50 values of 134.23 and 191.24, respectively. The molecular docking of Androstan-3-ol and γ-Sitosterol with bacterial DNA gyrase unveiled a good binding affinity of −6.4 kcal/mol and −6.3 kcal/ mol, respectively. Conclusion: It could be concluded that the essential oils potential sources of antibacterial, antioxidant activities, and molecular docking of bioactive components. The results of this study provide partial scientific support for the traditional application of essential oils to cure diarrhea and also major bioactive compounds responsible for important biological activities.

scholarly journals Evaluation of the Antioxidant, Antidiabetic, and Antiplasmodial Activities of Xanthones Isolated from Garcinia forbesii and Their In Silico Studies

Biomedicines ◽  
2021 ◽  
Vol 9 (10) ◽  
pp. 1380
Author(s):  
Johanis Wairata ◽  
Edwin Risky Sukandar ◽  
Arif Fadlan ◽  
Adi Setyo Purnomo ◽  
Muhammad Taher ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
In Silico ◽  
Stem Bark ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
In Silico Studies ◽  
Dehydrogenase Enzyme ◽  
Ch2cl2 Extract

This study aimed to isolate xanthones from Garcinia forbesii and evaluated their activity in vitro and in silico. The isolated compounds were evaluated for their antioxidant activity by DPPH, ABTS and FRAP methods. The antidiabetic activity was performed against α-glucosidase and α-amylase enzymes. The antiplasmodial activity was evaluated using Plasmodium falciparum strain 3D7 sensitive to chloroquine. Molecular docking analysis on the human lysosomal acid-alpha-glucosidase enzyme (5NN8) and P. falciparum lactate dehydrogenase enzyme (1CET) and prediction of ADMET for the active compound, were also studied. For the first time, lichexanthone (1), subelliptenone H (2), 12b-hydroxy-des-D-garcigerrin A (3), garciniaxanthone B (4) and garcigerin A (5) were isolated from the CH2Cl2 extract of the stem bark of G. forbesii. Four xanthones (Compounds 2–5) showed strong antioxidant activity. In vitro α-glucosidase test showed that Compounds 2 and 5 were more active than the others, while Compound 4 was the strongest against α-amylase enzymes. In vitro antiplasmodial evaluation revealed that Compounds 2 and 3 showed inhibitory activity on P. falciparum. Molecular docking studies confirmed in vitro activity. ADMET predictions suggested that Compounds 1–5 were potential candidates for oral drugs. The isolated 2–5 can be used as promising phytotherapy in antidiabetic and antiplasmodial treatment.

In silico molecular docking and in vitro antioxidant activity studies of novel α-aminophosphonates bearing 6-amino-1,3-dimethyl uracil

2020 ◽  
Vol 40 (2) ◽  
pp. 166-172 ◽  
Author(s):  
Rasool Shaik Nayab ◽  
Suresh Maddila ◽  
Murthy Potla Krishna ◽  
Salam J.J. Titinchi ◽  
Basha Shaik Thaslim ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
In Silico ◽  
In Silico Molecular Docking ◽  
In Vitro Antioxidant Activity

scholarly journals Biological Activity Evaluation and In Silico Studies of Polyprenylated Benzophenones from Garcinia celebica

Biomedicines ◽  
2021 ◽  
Vol 9 (11) ◽  
pp. 1654
Author(s):  
Yenni Pintauli Pasaribu ◽  
Arif Fadlan ◽  
Sri Fatmawati ◽  
Taslim Ersam
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Cell Lines ◽  
In Silico ◽  
Oral Drug ◽  
Root Bark ◽  
Falciparum Strain ◽  
In Silico Studies ◽  
Mcf 7

This study aimed to isolate polyprenylated benzophenones from the rootbark of Garcinia celebica and assess their activities in vitro and in silico. The antioxidant activity was evaluated by the DPPH, ABTS, and FRAP methods. The cytotoxicity was evaluated against HeLa, MCF-7, A549, and B16 cancer cell lines. The antiplasmodial activity was performed against the chloroquine-sensitive Plasmodium falciparum strain 3D7. Molecular docking was analyzed on alpha-estrogen receptor (3ERT) and P. falciparum lactate dehydrogenase enzyme (1CET). The prediction of ADMET for the compounds was also studied. For the first time, (-)-cycloxanthochymol, isoxanthochymol, and xanthochymol were isolated from the root bark of Garcinia celebica. The antioxidant and cytotoxicity evaluation showed that all benzophenones exhibited antioxidant activity compared to gallic acid and quercetin as positive controls and also exhibited strong activity against HeLa, MCF-7, A549, and B16 cell lines compared to cisplatin as the positive control. The antiplasmodial evaluation showed that isoxanthochymol exhibited activity against the chloroquine-sensitive P. falciparum strain 3D7. In addition, the in silico molecular docking study supported in vitro activities. The ADMET analysis also indicated the isolated benzophenones are potential oral drug candidates.

scholarly journals Antioxidant and α-Glucosidase Inhibitory Activities of Fisetin

2018 ◽  
Vol 13 (11) ◽  
pp. 1934578X1801301 ◽  
Author(s):  
Yike Yue ◽  
Yongsheng Chen ◽  
Sheng Geng ◽  
Guizhao Liang ◽  
Benguo Liu
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Medicinal Plants ◽  
Hydrogen Bonds ◽  
Competitive Inhibition ◽  
Radical Scavenging ◽  
Docking Analysis ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis

Fisetin is a flavonoid widespread in vegetables, fruits and medicinal plants. The in vitro antioxidant and α-glucosidase inhibitory activities of fisetin were systemically investigated in this study. The DPPH and ABTS radical scavenging performance of fisetin was higher than that of BHA. In the ORAC and PSC assays, fisetin also exhibited strong antioxidant activity. The α-glucosidase inhibitory activity of fisetin (IC50, 9.38±0.35 μg/mL) was significantly superior to that of acarbose (IC50, 1.07±0.15 mg/mL). Its inhibition type was determined to be a mixed competitive and non-competitive inhibition mode. Molecular docking analysis suggested it could exert the α-glucosidase inhibitory role by forming hydrogen bonds with the TRP391, ASP392, ARG428 and ASP568 residues of α-glucosidase.

scholarly journals Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of Some Oxazinyl-Thiazolidinone Derivatives

2020 ◽  
Vol 32 (9) ◽  
pp. 2125-2129
Author(s):  
RAMARAJAN RAJALAKSHMI ◽  
RAJAVEL SANTHI ◽  
THANGARAJ ELAKKIYA
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Biological Activities ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Ir Studies ◽  
Wide Range

A series of new 4-thiazolidinone derivatives of 2-(4-chlorophenyl)-3-(6-(thiophen-2-yl)-4-p-tolyl-4H-1,3-oxazin-2-yl)- thiazolidin-4-one (7h-m) are synthesized because of its wide range of biological activities.1H & 13C NMR, IR studies were applied for the elucidation of all the synthesized compounds. All the synthesized compounds have been tested for antidiabetic and antioxidant activity in vitro method against standard. The analogs 7h-m was evaluated for α-amylase and α-glucosidase inhibitory potential. The structures of all the compounds have been screened for antioxidant activity using DPPH radical scavenging assay, NO scavenging method. Molecular docking studies were accomplished in addition to understand the binding affinity of those compounds with PDBID 2HR7 which showed that the synthesized derivatives bind in the lively binding site of the target protein

Synthesis, molecular docking and in vitro antiproliferative activity of novel pyrano[3,2-c]carbazole derivatives

2016 ◽  
Vol 40 (10) ◽  
pp. 8305-8315 ◽  
Author(s):  
Pannala Padmaja ◽  
Basireddy V. Subba Reddy ◽  
Nishant Jain ◽  
Srinivasa Rao Mutheneni ◽  
Priyanka Bollepelli ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cancer Cells ◽  
Antiproliferative Activity ◽  
Carbazole Derivatives

A new series of polycyclic pyrano[3,2-c]carbazole derivatives were synthesized, of which three compounds displayed pronounced antiproliferative activity on cancer cells.

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