An expedient route to highly diversified [1,2,3]triazolo[1,5-a][1,4]benzodiazepines and their evaluation for antimicrobial, antiproliferative and in silico studies

RSC Advances ◽  
2015 ◽  
Vol 5 (81) ◽  
pp. 66260-66270 ◽  
Author(s):  
N. Sudhapriya ◽  
A. Nandakumar ◽  
Y. Arun ◽  
P. T. Perumal ◽  
C. Balachandran ◽  
...  
Keyword(s):  
Biological Activity ◽  
In Silico ◽  
Facile Synthesis ◽  
One Pot ◽  
In Silico Studies

A simple and facile synthesis of a series of diversified [1,2,3]triazolo[1,5-a][1,4]benzodiazepines has been achieved successfully via a one-pot method under milder conditions and evaluated for their biological activity.

Morita–Baylis–Hillman adducts derived from thymol: synthesis, in silico studies and biological activity against Giardia lamblia

2021 ◽  
Author(s):  
Francisco J. S. Xavier ◽  
Andressa B. Lira ◽  
Gabriel C. Verissimo ◽  
Fernanda S. de S. Saraiva ◽  
Abrahão A. de Oliveira Filho ◽  
...  
Keyword(s):  
Biological Activity ◽  
Giardia Lamblia ◽  
In Silico ◽  
In Silico Studies

Evaluation of pipemidic acid derivatives for potential antimicrobial activity application: in silico studies on bioactivity

2020 ◽  
Vol 17 ◽  
Author(s):  
Mpho Phehello Ngoepe ◽  
Sharon Moeno
Keyword(s):  
Biological Activity ◽  
Side Effects ◽  
In Silico ◽  
Bacterial Infections ◽  
Protein Docking ◽  
Gamma Aminobutyric Acid ◽  
Pipemidic Acid ◽  
Quantum Chemical Descriptors ◽  
In Silico Studies ◽  
Tract Infections

Background: Pipemidic acid is a broad-spectrum quinolone antibacterial agent for the treatment of chronic urinary tract infections against both gram-positive and gram-negative bacteria. Both quinolone and fluoroquinolone antibiotics have been useful in combating bacterial infections. However, patients suffer severe side effects when they stop taking the medication. The piperazinyl region of pipemidic acid is highly responsible for the side effects. Objective: Therefore, the objective of this study is to design new compounds in which the piperazinyl region is masked by way of conjugation to benzoic acid derivatives Methods: In silico studies were conducted using AutoDockTools software for ligand-protein docking. The docking scores were compared to the parent pipemidic acid docked to Bacterial DNA (deoxyribonucleic acid) gyrase and GABA (gamma- Aminobutyric acid) receptor from the PDB (Protein Data Bank) database. Sites of metabolism, biological activity, quantum chemical descriptors and ADME (absorption, distribution, metabolism, and excretion) property predictions for each designed ligand were also evaluated Results: The docking studies and biological activity predictions showed good anti-infective properties (ligand PAR03) whilst also suggesting a reduction in GABA receptor agonist activity. The performance of PAR03 correlates with its electronic properties showing electrophilic character (can generate reactive Electrophilic Species (RES)). Conclusion: The results from this study indicate that modification of the piperazinyl region of pipemidic acid can be an effective way to improve the drug potency whilst also ensuring reduction of the associated side effects

Synthesis of Oxindole Analogues, Biological Activity, and In Silico Studies

2019 ◽  
Vol 4 (35) ◽  
pp. 10510-10516 ◽  
Author(s):  
Gehad Lotfy ◽  
Yasmine M. Abdel Aziz ◽  
Mohamed M. Said ◽  
El Sayed H. El Ashry ◽  
El Sayed H. El Tamany ◽  
...  
Keyword(s):  
Biological Activity ◽  
In Silico ◽  
In Silico Studies

scholarly journals Facile One-Pot Multicomponent Synthesis of Pyrazolo-Thiazole Substituted Pyridines with Potential Anti-Proliferative Activity: Synthesis, In Vitro and In Silico Studies

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3103
Author(s):  
Islam H. El El Azab ◽  
Rania B. Bakr ◽  
Nadia A. A. Elkanzi
Keyword(s):  
Cell Lines ◽  
In Silico ◽  
Topoisomerase Ii ◽  
Human Cancer ◽  
Docking Simulation ◽  
Cytotoxic Potential ◽  
One Pot ◽  
In Silico Docking ◽  
In Silico Studies

Pyrazolothiazole-substituted pyridine conjugates are an important class of heterocyclic compounds with an extensive variety of potential applications in the medicinal and pharmacological arenas. Therefore, herein, we describe an efficient and facile approach for the synthesis of novel pyrazolo-thiazolo-pyridine conjugate 4, via multicomponent condensation. The latter compound was utilized as a base for the synthesis of two series of 15 novel pyrazolothiazole-based pyridine conjugates (5–16). The newly synthesized compounds were fully characterized using several spectroscopic methods (IR, NMR and MS) and elemental analyses. The anti-proliferative impact of the new synthesized compounds 5–13 and 16 was in vitro appraised towards three human cancer cell lines: human cervix (HeLa), human lung (NCI-H460) and human prostate (PC-3). Our outcomes regarding the anti-proliferative activities disclosed that all the tested compounds exhibited cytotoxic potential towards all the tested cell lines with IC50 = 17.50–61.05 µM, especially the naphthyridine derivative 7, which exhibited the most cytotoxic potential towards the tested cell lines (IC50 = 14.62–17.50 µM) compared with the etoposide (IC50 = 13.34–17.15 µM). Moreover, an in silico docking simulation study was performed on the newly prepared compounds within topoisomerase II (3QX3), to suggest the binding mode of these compounds as anticancer candidates. The in silico docking results indicate that compound 7 was a promising lead anticancer compound which possesses high binding affinity toward topoisomerase II (3QX3) protein.

scholarly journals A SIMPLE ONE-POT SYNTHESIS OF PYRIMIDO[4,5-C]PYRIDAZINES AND IN SILICO STUDIES OF HUMAN AKT1 INHIBITORS

2021 ◽  
Vol 9 (10) ◽  
pp. 136-142
Author(s):  
Laldingluaia Khiangte ◽  
Keyword(s):  
Binding Energy ◽  
Multicomponent Reaction ◽  
In Silico ◽  
Synthetic Method ◽  
Autodock Vina ◽  
One Pot ◽  
One Pot Synthesis ◽  
In Silico Studies ◽  
Inhibitory Activities

A simple one-pot and efficient synthetic method for the synthesis of pyrimido[4,5-c]pyridazine by a multicomponent reaction. The synthesis compounds are study for their inhibitory activities towards AKT1 pathways by using in silico method. It was found that all compounds have binding energy lower than -7.9 kcal/mol and compound 3a is the most active with binding energy -9.65 kcal/mol, which have been performed using autodock vina.

scholarly journals Aspidosperma excelsum and its pharmacological potential: in silico studies of pharmacokinetic prediction, toxicological and biological activity

2020 ◽  
Vol 9 (10) ◽  
pp. e3629108635
Author(s):  
Juliana Correa-Barbosa ◽  
Milena Cristina Martins da Silva ◽  
Sandro Percário ◽  
Davi do Socorro Barros Brasil ◽  
Maria Fâni Dolabela ◽  
...  
Keyword(s):  
Biological Activity ◽  
In Silico ◽  
Inhibitory Action ◽  
Adverse Reactions ◽  
Antimalarial Activity ◽  
Biological Activities ◽  
In Silico Studies ◽  
Nitrogenous Substances ◽  
Pure Substances ◽  
Pharmacological Potential

Based on ethnobotanical studies, the Aspidosperma excelsum was selected due to its highest claim of popular use for malaria and febrile diseases treatments. This species is rich in secondary metabolites as alkaloids and therefore, the aim of this study was to evaluate the pharmacokinetic, toxicological and biological activity of alkaloids isolated from Aspidosperma excelsum by in silico studies. All substances already isolated from this species were submitted to predictive studies of biological, toxicological and pharmacokinetic activities. Predictive studies of biological activities did not attribute the antimalarial activity to pure substances. However, other activities were found, such as: action on central nervous system and antineoplastic activity. In pharmacokinetic terms, many substances showed an inhibitory action on cytochrome P450 (CYP) and many adverse reactions, highlighting actions on the CNS. Also, several alkaloids, being nitrogenous substances, presented mutagenic or genotoxic activities. Thus, it is demonstrated the species potential for biological activities not yet studied, as well as the importance of investigating its pharmacokinetic and toxicological properties, justifying the accomplishment of the present study.

In-silico studies and Biological activity of potential BACE-1 Inhibitors

2020 ◽  
Vol 23 ◽  
Author(s):  
Richa Arya ◽  
Sarvesh Paliwal ◽  
S.P Gupta ◽  
Swapnil Sharma ◽  
Kirtika Madan ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Biological Activity ◽  
In Silico ◽  
Neuronal Damage ◽  
Pharmacophore Model ◽  
Vitro Assay ◽  
App Processing ◽  
In Silico Studies ◽  
Bace 1

Background: Alzheimer’s disease is neurological condition causing cognitive inability and dementia. The pathological lesions and neuronal damage in brain is caused by self-aggregated fragments of mutated Amyloidal precursor protein (APP). Objective: : The controlled APP processing by inhibition of secretase is the strategy to reduce Aβ load to treat Alzheimer’s disease. Method: A QSAR study was performed on 55 Pyrrolidine based ligands as BACE-1 inhibitors with activity magnitude of greater than 4.of compounds. Results: In an advent to design new BACE-1 inhibitors, the pharmacophore model with correlation (r = 0.90) and root mean square deviation (RMSD) of 0.87 was developed and validated. Further, the hits retrieved by in-silico approach were evaluated by docking interactions. Conclusion: Two structurally diverse compounds exhibited Asp32 and Thr232 binding with the BACE-1 receptor. The aryl substituted carbamate compound exhibited highest fit value and docking score. The biological activity evaluation by in-vitro assay was found to be >0.1µM.

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