scholarly journals Antimicrobial Activity and In Silico Molecular Docking Studies of Pentacyclic Spiro[oxindole-2,3′-pyrrolidines] Tethered with Succinimide Scaffolds

2021 ◽  
Vol 12 (1) ◽  
pp. 360
Author(s):  
Sonia Askri ◽  
Amal Dbeibia ◽  
Chadlia Mchiri ◽  
Sarra Boudriga ◽  
Michael Knorr ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Structural Complexity ◽  
Cascade Reactions ◽  
Docking Studies ◽  
Trna Synthetase ◽  
Pharmacokinetic Studies ◽  
Spectroscopic Techniques ◽  
Antibacterial And Antifungal Activities ◽  
Antibacterial And Antifungal

Three-component cascade reactions of (E)-3-arylidene-1-methyl-pyrrolidine-2,5-diones, L-valine and various isatin derivatives are described. A series of 17 spiropyrrolidine derivatives with wide structural complexity and diversity have been thus obtained in moderate to excellent yields under mild reaction conditions. The structure and stereochemistry of these N-heterocyclic cycloadducts has been established by spectroscopic techniques and unambiguously confirmed by a single-crystal X-ray diffraction analysis performed on one derivative. UV-visible spectra have been recorded for all new compounds. Furthermore, the synthesized N-heterocyclic compounds have been screened for their in vitro antibacterial and antifungal activities. Several derivatives exhibited moderate to good activities, comparable to those of the known standard drugs Amphotericin B and Tetracycline. Structural activity relationships (SARs) and molecular docking of the most promising derivatives into the binding sites of glucosamine 6-phosphate synthase (GlcN6P) and methionyl-trna-synthetase (1PFV) were also established. Furthermore, pharmacokinetic studies indicate that the heterocycles exhibit acceptable predictive ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties and good drug ability.

Molecular docking studies, chemical composition, antioxidant, cytotoxicity, antibacterial and antifungal activities of Globularia alypum extract

2021 ◽  
Vol 17 ◽  
Author(s):  
Najla Hajji ◽  
Sihem Bayar ◽  
Nacim Zouari ◽  
Hisham Altayb ◽  
Hichem Sebai ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antioxidant Activities ◽  
Docking Study ◽  
Trna Synthetase ◽  
Oral Bacteria ◽  
Antifungal Activities ◽  
Antibacterial And Antifungal Activities ◽  
Globularia Alypum ◽  
Antibacterial And Antifungal

Background: Globularia alypum L. is a Mediterranean plant of the Globulariaceae family which has been used in folk medicine to cure several diseases. Different studies have been done in vitro and in vivo using diverse G. alypum extracts to understand this traditional use. Methods: In this study, Tunisian G. alypum leaf methanol extract (GAME) was chemically identified using LC-ESI-MS, then examined in vitro for its antioxidant, antibacterial, and antifungal activities. Besides, a molecular docking study was also conducted. Results: Nineteen phenolic compounds were detected, with trans-cinnamic acid (45.14%) and luteolin 7-O-glucoside (19.82%) being the dominant ones. The GAME demonstrated important antioxidant activities, especially against 2, 2-diphenyl-l-1-picrylhydrazil (DPPH) radical (IC50 = 16.1±1.1 μg.ml−1) and exhibited an anti-proliferative effect against Vero cells with (IC50 2091 ± 177 μg.ml−1)). Data also reveals that the GAME inhibited the growth of oral bacteria, in particular Streptococcus oralis (MICs value ranged from 2560 to 20480 μg.ml−1)). In addition, GAME has a significant antifungal action, especially against Candida albicans ATCC 90028 (MIC=2560 µg.ml−1)). Docking study identified one of the major molecules (luteolin 7-O-glucoside) present in the GAME extract, displaying a good interaction with tyrosinase (docking score −9.6 kcal.mol−1)) and other antibacterial (tyrosyl-tRNA synthetase, gyrase, deformylase) and antifungal (n-myristoyl-transferase, chitinase) target proteins. Conclusion: This study illustrates that GAME has potent sources of antioxidants and antimicrobials useful in combating oral bacteria. Hence GAME can be of reasonable use in food technology, processing, as well as the medical field.

scholarly journals Synthesis, antimalarial activity evaluation and molecular docking studies of some novel dispiro-1,2,4,5-tetraoxanes

2015 ◽  
Vol 10 (4) ◽  
pp. 917 ◽  
Author(s):  
Mukesh Kumar Kumawat ◽  
Dipak Chetia
Keyword(s):  
Plasmodium Falciparum ◽  
Molecular Docking ◽  
Resistant Strain ◽  
Antimalarial Activity ◽  
Binding Pocket ◽  
Docking Studies ◽  
Spectroscopic Techniques ◽  
Molecular Docking Studies ◽  
Activity Screening

<p class="Abstract">Seven novel dispiro-1,2,4,5-tetraoxane derivatives were synthesized and characterized by a number of analytical and spectroscopic techniques. The molecules were subsequently screened for in vitro antimalarial activity against chloroquine resistant strain of <em>Plasmodium falciparum</em> (RKL-9). At antimalarial activity screening, two compounds, namely 5d (MIC = 15.6 µg/mL or 64.5 µM) and 5f (MIC = 15.6 µg/mL or 54.6 µM) were found to be about 1.5 times more potent against chloroquine resistant strain-RKL-9 compared to chloroquine (MIC = 25.0 µg/mL or 78.3 µM). Molecular docking studies of potent ligands were also performed in cysteine protease binding pocket residues of falcipain-2 as a target protein.</p><p> </p>

scholarly journals α-Glucosidase Inhibition and Molecular Docking Studies of Natural Brominated Metabolites from Marine Macro Brown Alga Dictyopteris hoytii

Marine Drugs ◽  
2019 ◽  
Vol 17 (12) ◽  
pp. 666 ◽  
Author(s):  
Najeeb Ur Rehman ◽  
Kashif Rafiq ◽  
Ajmal Khan ◽  
Sobia Ahsan Halim ◽  
Liaqat Ali ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Brown Alga ◽  
Docking Studies ◽  
Spectroscopic Techniques ◽  
Molecular Docking Studies ◽  
Ethyl Methyl ◽  
2D Noesy ◽  
Ic50 Value ◽  
Ic50 Values

Bioassay guided isolation of the methanolic extract of marine macro brown alga Dictyopteris hoytii afforded one new metabolite (ethyl methyl 2-bromobenzene 1,4-dioate, 1), one new natural metabolite (diethyl-2-bromobenzene 1,4-dioate, 2) along with six known metabolites (3–8) reported for the first time from this source. The structure elucidation of all these compounds was achieved by extensive spectroscopic techniques including 1D (1H and 13C) and 2D (NOESY, COSY, HMBC and HSQC) NMR and mass spectrometry and comparison of the spectral data of known compounds with those reported in literature. The in vitro α-glucosidase inhibition studies confirmed compound 7 to be the most active against α-glucosidase enzyme with IC50 value of 30.5 ± 0.41 μM. Compounds 2 and 3 demonstrated good inhibition with IC50 values of 234.2 ± 4.18 and 289.4 ± 4.91 μM, respectively, while compounds 1, 5, and 6 showed moderate to low inhibition. Furthermore, the molecular docking studies of the active compounds were performed to examine their mode of inhibition in the binding site of the α-glucosidase enzyme.

Synthesis, In-vitro and In-silico Anti-inflammatory activity of new Thiazole derivatives

2021 ◽  
pp. 4253-4260
Author(s):  
Kumaraswamy Gullapelli ◽  
Ravichandar Maroju ◽  
Ramchander Merugu
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Moderate Activity ◽  
Spectroscopic Techniques ◽  
Thiazole Derivatives ◽  
Chemical Structures ◽  
Anti Inflammatory ◽  
High Inhibition

The present study is aiming at synthesis of new heterocycles like benzimidazole nucleus containing Pyrazole, isoxazole and thiazoles. The title compounds were synthesized from 4-(1H-benzo[d]imidazol-2-yl) oxazol-2-amine (1). The title compounds were evaluated for their in vitro anti-inflammatory activity and showed excellent to moderate activity and molecular docking studies were supporting anti-inflammatory activity exhibiting high inhibition constant and binding energy. The chemical structures of the synthesised compounds were characterized by IR, 1HNMR, Mass spectroscopic techniques.

scholarly journals Enantioselective Synthesis, Tautomerism, Molecular Docking And Biological Evaluation of 4-Hydroxy-3-(3-Oxo-1-Phenylbutyl)-2H-Chromen-2-One Analogues

2021 ◽  
Author(s):  
Zakia Afzal ◽  
Naghmana Rashid ◽  
Humaira Nadeem ◽  
Arif-ullah Khan
Keyword(s):  
Molecular Docking ◽  
Anticoagulant Activity ◽  
Enantiomeric Excess ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Chiral Hplc ◽  
Aryl Group ◽  
Standard Drug ◽  
Antibacterial And Antifungal Activities

Abstract Keeping in view the aim of better alternatives of 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one (warfarin), eleven analogs of warfarin have been synthesized with the goal to increase enantioselectivity of (S) enantiomer by using appropriate catalyst and minimize tautomerism by replacing methyl group of the side chain with aryl group. There are many reports of the serious complications with warfarin use, which are associated with the tautomeric forms of warfarin. The key step was highly enantioselective Michael addition of variously substituted chalcone and 4-hydroxycoumarin by using cinchona based 9-amino-9-deoxyepiquinine as chiral catalyst. Synthesized compounds were characterized by IR, 1HNMR,13CNMR, EIMS and CD studies. Enantiomeric excess (%ee) was determined by chiral HPLC which was upto 98%. Synthesized analogues were screened for anticoagulant, antibacterial and antifungal activities. In-vitro anticoagulant activity was evaluated by plasma recalcification time (PRT) method and out of eleven, ten synthesized compounds showed improved IC50 values as compaired to IC50 values of standard drug warfarin. Compound 4 showed 68.25% inhibation against staphylococcus aureus and compound 7 showed 68% inhibation against bacillus subtillis, gram positive strains of bacteria, compound 6 shows 70% inhibation against fungal strain candida albicans. Furthermore, molecular docking studies were carried out with Vitamin K1 epoxide reductase VKOR1 receptor 3kp9, a potential target of warfarin for anticoagulant activity.

scholarly journals Synthesis of Benzimidazole–Based Analogs as Anti Alzheimer’s Disease Compounds and Their Molecular Docking Studies

Molecules ◽  
2020 ◽  
Vol 25 (20) ◽  
pp. 4828
Author(s):  
Bushra Adalat ◽  
Fazal Rahim ◽  
Muhammad Taha ◽  
Foziah J. Alshamrani ◽  
El Hassane Anouar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Docking Studies ◽  
Acetylcholinesterase Inhibition ◽  
Spectroscopic Techniques ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Docking Simulations ◽  
Ic50 Values

We synthesized 10 analogs of benzimidazole-based thiosemicarbazide 1 (a–j) and 13 benzimidazole-based Schiff bases 2 (a–m), and characterized by various spectroscopic techniques and evaluated in vitro for acetylcholinesterase (AchE) and butyrylcholinesterase (BchE) inhibition activities. All the synthesized analogs showed varying degrees of acetylcholinesterase and butyrylcholinesterase inhibitory potentials in comparison to the standard drug (IC50 = 0.016 and 4.5 µM. Amongst these analogs 1 (a–j), compounds 1b, 1c, and 1g having IC50 values 1.30, 0.60, and 2.40 µM, respectively, showed good acetylcholinesterase inhibition when compared with the standard. These compounds also showed moderate butyrylcholinesterase inhibition having IC50 values of 2.40, 1.50, and 2.40 µM, respectively. The rest of the compounds of this series also showed moderate to weak inhibition. While amongst the second series of analogs 2 (a–m), compounds 2c, 2e, and 2h having IC50 values of 1.50, 0.60, and 0.90 µM, respectively, showed moderate acetylcholinesterase inhibition when compared to donepezil. Structure Aactivity Relation of both synthesized series has been carried out. The binding interactions between the synthesized analogs and the enzymes were identified through molecular docking simulations.

scholarly journals Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)

2021 ◽  
Vol 19 (1) ◽  
Author(s):  
Tolulope Peter Saliu ◽  
Haruna I. Umar ◽  
Olawale Johnson Ogunsile ◽  
Micheal O. Okpara ◽  
Noriyuki Yanaka ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Virus Detection ◽  
Docking Studies ◽  
Pharmacokinetic Studies ◽  
Docking Analysis ◽  
Viral Survival ◽  
Salvia Officinalis L ◽  
Inhibitory Agents

Abstract Background Since the index case was reported in China, COVID-19 has led to the death of at least 4 million people globally. Although there are some vaccine cocktails in circulation, the emergence of more virulent variants of SARS-CoV-2 may make the eradication of COVID-19 more difficult. Nsp16 is an S-adenosyl-L-Methionine-dependent methyltransferase that plays an important role in SARS-CoV-2 viral RNA cap formation—a crucial process that confers viral stability and prevents virus detection by cell innate immunity mechanisms. This unique property makes nsp16 a promising molecular target for COVID-19 drug design. Thus, this study aimed to identify potent phytocompounds that can effectively inhibit SARS-CoV-2 nsp16. We performed in silico pharmacokinetic screening and molecular docking studies using 100 phytocompounds—isolated from fourteen Nigerian plants—as ligands and nsp16 (PDB: 6YZ1) as the target. Results We found that only 59 phytocompounds passed the drug-likeness analysis test. However, after the docking analysis, only six phytocompounds (oxopowelline, andrographolide, deacetylbowdensine, 11, 12-dimethyl sageone, sageone, and quercetin) isolated from four Nigerian plants (Crinum jagus, Andrographis paniculata, Sage plants (Salvia officinalis L.), and Anacardium occidentale) showed good binding affinity with nsp16 at its active site with docking score ranging from − 7.9 to − 8.4 kcal/mol. Conclusions Our findings suggest that the six phytocompounds could serve as therapeutic agents to prevent viral survival and replication in cells. However, further studies on the in vitro and in vivo inhibitory activities of these 6 hit phytocompounds against SARS-CoV-2 nsp16 are needed to confirm their efficacy and dose.

scholarly journals Synthesis, Characterization and Antimicrobial Studies of Schiff Base Ligand-Derived from Amoxicillin and Benzaldehyde

2016 ◽  
Vol 19 (2) ◽  
pp. 211-214
Author(s):  
Asif Iqbal ◽  
Farhana Hoque
Keyword(s):  
Schiff Base ◽  
Pharmaceutical Journal ◽  
Spectroscopic Techniques ◽  
Disc Diffusion ◽  
Melting Point Determination ◽  
Antibacterial And Antifungal Activities ◽  
Antimicrobial Studies ◽  
Point Determination ◽  
Antibacterial And Antifungal

Advanced research into synthetic chemistry has pointed out several organic compounds with antimicrobial potential. Schiff bases are one of such compounds. This research aims at the synthesis of a Schiff base out of a fairly common antibiotic amoxicillin and benzaldehyde. The synthesized compound was characterized by different spectroscopic techniques. It was also subjected to melting point determination, TLC and solubility tests. The Schiff base was screened for antibacterial and antifungal activities in-vitro by disc diffusion method.Bangladesh Pharmaceutical Journal 19(2): 211-214, 2016

scholarly journals ISOLATION OF PHYTOCONSTITUENT, IN VITRO ANTICANCER STUDY IN HELA AND MCF-7 CELL LINES AND MOLECULAR DOCKING STUDIES OF POTHOS SCANDENS LINN

2021 ◽  
pp. 42-51
Author(s):  
SEEMA S. NAIR ◽  
JOYAMMA VARKEY
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Docking Study ◽  
Docking Studies ◽  
Assay Method ◽  
Spectroscopic Techniques ◽  
Molecular Docking Studies ◽  
Mcf 7

Objective: This study aims to isolate an active phytoconstituent from ethanolic leaf extract of Pothos scandens Linn., to evaluate in vitro anticancer activity, and to carry out molecular docking studies of the isolated phytoconstituent. Methods: The bioactive constituent 1,1’-(4,5-dihydroxy benzene-1,2-diyl) bisoct-7-en-1-one, a phenolic compound, was isolated by using chromatographic methods and the structure was elucidated by various spectroscopic techniques. In vitro anticancer activity was evaluated against HeLa and MCF 7 cell lines. The viability of cells was evaluated by direct observation of cells by an Inverted phase-contrast microscope and by the MTT assay method. IC50 was calculated using the linear regression model. Results: The results of anticancer studies revealed that different concentrations of the ethanolic extract of leaves of Pothos scandens Linn. exhibited cytotoxic activity against HeLa and MCF 7 cell lines with IC50 of 22.9 and 18.32 μg/ml, respectively. The anticancer potential of the plant was revalidated by in silico molecular docking study with Vascular Endothelial Growth Factor Receptor 2 (VEGFR2, PDB ID: 4AG8) using Discovery studio 2018. Results of the docking study showed that the ligand exhibited strong interaction with the VEGFR2 kinase with significant binding energy. Conclusion: Pothos scandens linn. can be used for the isolation of potent anticancer agents.

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