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

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.

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

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.

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.

Rapid Access to Oxazine Fused Furocoumarins and in vivo and in silico Studies of theirs Biological Activity

2017 ◽  
Vol 13 (7) ◽  
Author(s):  
Alla V. Lipeeva ◽  
Dmitry S. Baev ◽  
Margarita P. Dolgikh ◽  
Tatijana G. Tolstikova ◽  
Elvira E. Shults
Keyword(s):  
Biological Activity ◽  
In Silico ◽  
Rapid Access ◽  
In Silico Studies

Biological Activity of Papain and Papain-like (Cathepsin-K and Cathepsin-B) Enzymes as Therapeutical Modality Candidates in Degrading Collagen in Abnormal Scar

2021 ◽  
pp. 4957-4962
Author(s):  
Herman Y. L. Wihastyoko ◽  
Setyawati Soeharto ◽  
Edi Widjajanto ◽  
Kusworini Kusworini ◽  
Bambang Pardjianto
Keyword(s):  
Extracellular Matrix ◽  
Biological Activity ◽  
Treatment Modality ◽  
In Silico ◽  
Cathepsin B ◽  
Cleavage Site ◽  
Cathepsin K ◽  
Site Specificity ◽  
Potential Mechanism ◽  
In Silico Studies

Aims: This study aims to identify the potential of papain as a candidate for the treatment modality for abnormal scars via in silico studies. Methods: We determined the potential mechanism of the process of collagen degradation by papain by investigating its cleavage site-specificity and identifying human papain-like enzymes that have comparable biological activity in degrading collagen in the extracellular matrix using Merops, Bioedit, String DB and Cytoscape software. Results: Papain targets QQ_D (Glutamine-Glutamine Aspartic acid) motif for degradation while collagen only has QQ (Glutamine-Glutamine) motif. Additionally, the homology result showed that Cathepsin B has a closer relationship with papain compared with another candidate, Cathepsin K. Conclusion: Papain is a potential therapeutical modality candidate in degrading collagen in abnormal scars with an indirect mechanism as indicated by its cleavage site-specificity and its relationship with Cathepsin B, which degrades collagen via ubiquitin (UBC) proteasome.

Critical Review on the Chemical Aspects of Cannabidiol (CBD) and Harmonization of Computational Bioactivity Data

2020 ◽  
Vol 28 (2) ◽  
pp. 213-237 ◽  
Author(s):  
Andrea Mastinu ◽  
Giovanni Ribaudo ◽  
Alberto Ongaro ◽  
Sara Anna Bonini ◽  
Maurizio Memo ◽  
...  
Keyword(s):  
In Silico ◽  
Cannabis Sativa ◽  
Therapeutic Potential ◽  
The Novel ◽  
In Silico Studies ◽  
Computational Data ◽  
Synthetic Approaches ◽  
Analytical Approaches ◽  
Yield Sensitivity ◽  
Therapeutic Profile

: Cannabidiol (CBD) is a non-psychotropic phytocannabinoid which represents one of the constituents of the “phytocomplex” of Cannabis sativa. This natural compound is attracting growing interest since when CBD-based remedies and commercial products were marketed. This review aims to exhaustively address the extractive and analytical approaches that have been developed for the isolation and quantification of CBD. Recent updates on cutting-edge technologies were critically examined in terms of yield, sensitivity, flexibility and performances in general, and are reviewed alongside original representative results. As an add-on to currently available contributions in the literature, the evolution of the novel, efficient synthetic approaches for the preparation of CBD, a procedure which is appealing for the pharmaceutical industry, is also discussed. Moreover, with the increasing interest on the therapeutic potential of CBD and the limited understanding of the undergoing biochemical pathways, the reader will be updated about recent in silico studies on the molecular interactions of CBD towards several different targets attempting to fill this gap. Computational data retrieved from the literature have been integrated with novel in silico experiments, critically discussed to provide a comprehensive and updated overview on the undebatable potential of CBD and its therapeutic profile.

Recent In Vitro and In Silico Advances in the Understanding of Intranasal Drug Delivery

2020 ◽  
Vol 26 ◽  
Author(s):  
John Chen ◽  
Andrew Martin ◽  
Warren H. Finlay
Keyword(s):  
Drug Delivery ◽  
In Silico ◽  
Local Drug Delivery ◽  
In Vivo Studies ◽  
Intranasal Drug Delivery ◽  
Nasal Sprays ◽  
In Silico Studies ◽  
Drug Delivery Devices

Background: Many drugs are delivered intranasally for local or systemic effect, typically in the form of droplets or aerosols. Because of the high cost of in vivo studies, drug developers and researchers often turn to in vitro or in silico testing when first evaluating the behavior and properties of intranasal drug delivery devices and formulations. Recent advances in manufacturing and computer technologies have allowed for increasingly realistic and sophisticated in vitro and in silico reconstructions of the human nasal airways. Objective: To perform a summary of advances in understanding of intranasal drug delivery based on recent in vitro and in silico studies. Conclusion: The turbinates are a common target for local drug delivery applications, and while nasal sprays are able to reach this region, there is currently no broad consensus across the in vitro and in silico literature concerning optimal parameters for device design, formulation properties and patient technique which would maximize turbinate deposition. Nebulizers are able to more easily target the turbinates, but come with the disadvantage of significant lung deposition. Targeting of the olfactory region of the nasal cavity has been explored for potential treatment of central nervous system conditions. Conventional intranasal devices, such as nasal sprays and nebulizers, deliver very little dose to the olfactory region. Recent progress in our understanding of intranasal delivery will be useful in the development of the next generation of intranasal drug delivery devices.

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