scholarly journals PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser

2002 ◽  
Vol 43 (1) ◽  
pp. 228-236 ◽  
Author(s):  
Vladimir V. Poroikov ◽  
Dmitrii A. Filimonov ◽  
Wolf-Dietrich Ihlenfeldt ◽  
Tatyana A. Gloriozova ◽  
Alexey A. Lagunin ◽  
...  
Keyword(s):  
Biological Activity ◽  
Activity Spectrum ◽  
Biological Activity Spectrum

scholarly journals Investigating Biological Activity Spectrum for Novel Styrylquinazoline Analogues

Molecules ◽  
2009 ◽  
Vol 14 (10) ◽  
pp. 4246-4265 ◽  
Author(s):  
Josef Jampilek ◽  
Robert Musiol ◽  
Jacek Finster ◽  
Matus Pesko ◽  
James Carroll ◽  
...  
Keyword(s):  
Biological Activity ◽  
Activity Spectrum ◽  
Biological Activity Spectrum

Investigating biological activity spectrum for novel quinoline analogues 2: Hydroxyquinolinecarboxamides with photosynthesis-inhibiting activity

2008 ◽  
Vol 16 (8) ◽  
pp. 4490-4499 ◽  
Author(s):  
Robert Musiol ◽  
Dominik Tabak ◽  
Halina Niedbala ◽  
Barbara Podeszwa ◽  
Josef Jampilek ◽  
...  
Keyword(s):  
Biological Activity ◽  
Inhibiting Activity ◽  
Activity Spectrum ◽  
Biological Activity Spectrum

scholarly journals Antioxidant and toxicological potential of the Golden trumpet hydroalcoholic stem bark extract

2020 ◽  
Vol 9 (4) ◽  
pp. e122942936
Author(s):  
Márcio Tavares Costa ◽  
Aline da Silva Goulart ◽  
Jefferson de Jesus Soares ◽  
Andréia Caroline Fernandes Salgueiro ◽  
Hemerson Silva Da Rosa ◽  
...  
Keyword(s):  
Biological Activity ◽  
Antioxidant Capacity ◽  
In Silico ◽  
Stem Bark ◽  
Bark Extract ◽  
Antioxidant Power ◽  
Activity Spectrum ◽  
Stem Bark Extract ◽  
Biological Activity Spectrum ◽  
Colorimetric Methods

Handroanthus chrysotrichus is a tree of the Bignoniaceae family known as golden trumpet that is distributed throughout Northeast, Southeast and South Brazil. Its flowers, stem and bark are used for medicinal purposes in the treatment of cardiovascular and immune system diseases. This study aims to evaluate the phytochemical profile, biological activity spectrum, antioxidant capacity and toxicological potential of H. chrysotrichus stem bark extract. Hydroethanolic extract was obtained by percolation and lyophilized. Compounds present in the extract were analyzed by colorimetric methods and by GC-MS. Evaluation of the biological activity spectrum was performed in silico. Antioxidant power was determined by investigation of total antioxidant capacity, iron chelating capacity, DPPH• and ABTS•+ assays, and deoxyribose degradation test. The ability to inhibit Fe+ induced lipoperoxidation was evaluated in mouse brains and livers. Nauplii of Artemia salina were used to evaluate the median lethal dose. Toxicity was assessed by computer simulation, and in vitro in human lymphocytes. As a result, colorimetric methods suggest high levels of polyphenols and GC-MS data indicated the occurrence of α-curcumene, β-bisabolene, 4- (4-methylphenyl) pentanal, pentanoic acid and isoamyl acetate. Computer simulations have pointed biological activities that are in accordance with their traditional use. The H. chrysotrichus stem bark extract exhibited antioxidant activity in several assays and was effective in protecting mouse brains and livers from Fe+ induced lipoperoxidation. H. chrysotrichus stem bark extract showed medium toxicity in A. salina with potential presence of bioactive compounds. In general, the compounds showed low probability of toxicity in silico predictions. There was no cytotoxicity and genotoxicity in human lymphocyte evaluation. The results indicate that H. chrysotrichus stem bark extract has compounds with biological activity spectrum and low toxicological potential. It also shows antioxidant capacity and protective action against lipid peroxidation. The data presented support the medicinal use of golden trumpet and point to it as a promising extract for in vivo evaluations.

Investigating biological activity spectrum for novel quinoline analogues

2007 ◽  
Vol 15 (3) ◽  
pp. 1280-1288 ◽  
Author(s):  
Robert Musiol ◽  
Josef Jampilek ◽  
Katarina Kralova ◽  
Des R. Richardson ◽  
Danuta Kalinowski ◽  
...  
Keyword(s):  
Biological Activity ◽  
Activity Spectrum ◽  
Biological Activity Spectrum

IN-SILICO PRELIMINARY DOCKING SCREENING OF SOME ANTI-ALZHEIMER DRUGS

INDIAN DRUGS ◽  
2016 ◽  
Vol 53 (06) ◽  
pp. 74-79
Author(s):  
S Sharma ◽  
◽  
K Daniel ◽  
V. Daniel ◽  
L Sharma
Keyword(s):  
In Silico ◽  
Intrinsic Property ◽  
Pharmacological Effects ◽  
Molecular Imprint ◽  
Activity Spectrum ◽  
Drug Score ◽  
Biochemical Mechanisms ◽  
Biological Activity Spectrum ◽  
Physiological And Biochemical Mechanisms ◽  
Physiological And Biochemical

Alzheimer’s disease is an irreversible, progressive brain disease that slowly destroys cognition function. It is neurodegenerative disease & most common kind of dementia. The main purpose of this work is to perform preliminary docking screening & estimate toxic properties of some anti-Alzheimer's drugs through computational software. To assess toxic properties of some anti-Alzheimer’s drugs, through Lipinski rule of five. Drug-likeness and toxic properties of selective drugs were determined by employing Osiris server. To calculate the biological activity spectrum through prediction of activity spectra for a drug which provide intrinsic property that correspond to different pharmacological effects, physiological and biochemical mechanisms of action. The OSIRIS toxicity predictions resulted for toxicity, cLogP value, drug likeness and drug-score of each molecular imprint. These findings are relevant for the exploration of drug action of any compound of Anti- Alzheimer’s drug using both animal models and in silico strategies.

scholarly journals Litoralimycins A and B, New Cytotoxic Thiopeptides from Streptomonospora sp. M2

Marine Drugs ◽  
2020 ◽  
Vol 18 (6) ◽  
pp. 280 ◽  
Author(s):  
Shadi Khodamoradi ◽  
Marc Stadler ◽  
Joachim Wink ◽  
Frank Surup
Keyword(s):  
Nuclear Overhauser Effect ◽  
2D Nmr ◽  
Reversed Phase ◽  
Culture Broth ◽  
Ionization Mass ◽  
New Antibiotics ◽  
Thiopeptide Antibiotics ◽  
Activity Spectrum ◽  
Nuclear Overhauser ◽  
Biological Activity Spectrum

Streptomonospora sp. M2 has been isolated from a soil sample collected at the Wadden Sea beach in our ongoing program aimed at the isolation of rare Actinobacteria, ultimately targeting the discovery of new antibiotics. Because crude extracts derived from cultures of this strain showed inhibitory activity against the indicator organism Bacillus subtilis, it was selected for further analysis. HPLC–MS analysis of its culture broth revealed the presence of lipophilic metabolites. The two major metabolites of those were isolated by preparative reversed-phase HPLC and preparative TLC. Their planar structures were elucidated using high-resolution electrospray ionization mass spectrometry (HRESIMS), 1D and 2D NMR data as new thiopeptide antibiotics and named litoralimycin A (1) and B (2). Although rotating frame nuclear Overhauser effect spectroscopy (ROESY) data established a Z configuration of the Δ21,26 double bond, the stereochemistry of C-5 and C-15 were assigned as S by Marfey’s method after ozonolysis. The biological activity spectrum of 1 and 2 is highly uncommon for thiopeptide antibiotics, since they showed only insignificant antibacterial activity, but 1 showed strong cytotoxic effects.

scholarly journals SYNTHESIS, IN SILICO CHARACTERIZATION AND EX VIVO EVALUATION OF THE NOVEL ORGANIC NITRATE NDIBP AS A POTENTIAL VASORELAXANT AGENT

2021 ◽  
pp. 124-134
Author(s):  
AIRLLA LAANA DE MEDEIROS CAVALCANTI ◽  
PATRÍCIA KEYTTH LINS ROCHA ◽  
ISADORA SILVA LUNA ◽  
MARIA CLÁUDIA RODRIGUES BRANDÃO ◽  
EMMELY OLIVEIRA DA TRINDADE ◽  
...  
Keyword(s):  
In Silico ◽  
Ex Vivo ◽  
Biological Activities ◽  
Mesenteric Arteries ◽  
Organic Nitrate ◽  
No Donor ◽  
13C Nuclear Magnetic Resonance ◽  
Activity Spectrum ◽  
Biological Activity Spectrum ◽  
In Silico Characterization

Objective: This study aimed to describe the synthesis and biological/pharmacokinetic potential of the 1,3-diisobutoxypropan-2-yl nitrate (NDIBP) using in silico and ex vivo approaches. Methods: The compound was characterized by Fourier-transform infrared spectroscopy and 1H and 13C- nuclear magnetic resonance spectra. NDIBP biological activity spectrum was obtained by Prediction of Activity Spectra for Substances (PASS). The pharmacological effect was validated in ex vivo studies using mesenteric artery. Drug-like properties and Absorption Distribution Metabolism Excretion and Toxicity (ADMET) studies were carried out by pkCSM (Predicting Small-Molecule Pharmacokinetic Properties Using Graph-Based Signatures) software. Results: PASS prediction indicated NDIBP as nitric oxide (NO) donor with vasodilator effect. Ex vivo studies validated PASS analysis and showed the NDIBP vasorelaxant activity in mesenteric arteries. Physicochemical parameters and ADMET prediction suggested that NDIBP is a drug-like molecule with a good theoretical oral bioavailability, good absorption in the gastrointestinal tract, and a low distribution in the tissues. Conclusion: All the data indicated that NDIBP possesses biological activities and drug-like properties to be considered as a vasorelaxant agent and a good candidate for further investigation in the treatment of arterial hypertension and drug development studies.

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