Regression Analysis and Docking Study of 4-Quinolylhydrazone Based Compounds as Antituberculosis Agents

2019 ◽  
Vol 4 (4) ◽  
pp. 248-255
Author(s):  
C.V. Bisen ◽  
M.R. Patle ◽  
R.M. Patle
Keyword(s):  
Regression Analysis ◽  
Model Building ◽  
Biological Activities ◽  
Docking Study ◽  
Biological Properties ◽  
Analysis Model ◽  
Docking Method ◽  
Building Purpose ◽  
Inhibition Studies ◽  
Molecular Docking Method

In present study, at the beginning, the molecules whose biological properties are known are well-thought-out as a known set for regression analysis model building purpose. Using the Datawarrior software the descriptors were calculated for known set. Novel substituted 4-hydrazinylqunoline molecules were designed, improved and their descriptors were calculated. Morever, the regression analysis model was used to determine the biological activities of these new molecules. Along with this, the inhibition studies for 1QPQ and 1KNC by molecular docking method were also carried out to validate the therapeutic nature of these molecules. Accordingly, it can be concluded that these moieties on further studies may evident to be therapeutic representative against Mycobacterium tuberculosis.

scholarly journals 2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method

Heliyon ◽  
2020 ◽  
Vol 6 (8) ◽  
pp. e04514
Author(s):  
Rania Kasmi ◽  
Elghalia Hadaji ◽  
Oussama Chedadi ◽  
Abdellah El Aissouq ◽  
Mohammed Bouachrine ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Docking Study ◽  
Coumarin Derivatives ◽  
2D Qsar ◽  
Docking Method ◽  
Molecular Docking Method

scholarly journals NATURAL ISOTHIOCYANATE ANTI-MALARIA: MOLECULAR DOCKING, PHYSICOCHEMICAL, ADME, TOXICITY AND SYNTHETIC ACCESSIBILITY STUDY OF EUGENOL AND CINNAMALDEHYDE

2021 ◽  
pp. 82-88
Author(s):  
LUCY ARIANIE ◽  
WIDODO ◽  
ELVINA DHIAUL IFTITAH ◽  
WARSITO
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Drug Candidate ◽  
Molecular Docking Study ◽  
Docking Method ◽  
Synthetic Accessibility ◽  
Medium Risk ◽  
Moringa Oleifera Leaves ◽  
Molecular Docking Method

Objective: This study aims to evaluate novel compounds of isothiocyanate (ITC) based on eugenol and cinnamaldehyde derivatives as the drug candidate of Plasmodium falciparum anti-malaria using in silico method, physicochemical, pharmacokinetics, toxicity, and synthetic accessibility prediction. This present study also describes molecular docking and pharmacoinformatics of natural ITC in Moringa oleifera leaves. Methods: A series of novel ITC compounds (3, 5, and 6) were designed and analyzed with a series of natural ITC compounds (7, 8, 9, 10) for P. falciparum anti-malaria. This research is descriptive qualitative and uses the reverse molecular docking method, proving the biological activity of compounds theoretically using software and database information. Results: Molecular docking study showed that compound 6 exhibits binding affinity (-5.3 Kcal/mol) on Van der Waals interaction with the residual active site (His159, Cys25) of cysteine protease. All designed ITC compounds are obeyed the Lipinski and Veber Rule, have a well-brain penetrant character and have a medium risk for mutagenic, tumorigenic, and reproductive prediction. They are also in the simple rate of synthetic accessibility (SA) estimation. In regards to natural ITCs, they all have better assay characteristics except the SA. Conclusion: Molecular docking, physicochemical, pharmacokinetic, and toxicity studies show that methyl eugenol isothiocyanate and cinnamaldehyde isothiocyanate are promising anti-malaria compounds. Substituents of hydroxy, acetate and tetrahydropyran groups in the building block ring are suggested for better in silico profiles enhancement.

scholarly journals Review on Ethno-botany, Virucidal Activity, Phytochemistry and Toxicology of Solanum genus: Potential Bio-resources for the Therapeutic Management of Covid-19

2020 ◽  
pp. 35-48
Author(s):  
Koto-te-Nyiwa Ngbolua ◽  
Clement M. Mbadiko ◽  
Aristote Matondo ◽  
Gedeon N. Bongo ◽  
Clement L. Inkoto ◽  
...  
Keyword(s):  
Antiviral Activity ◽  
Traditional Medicine ◽  
Hepatitis Virus ◽  
Biological Activities ◽  
Food Additives ◽  
Docking Study ◽  
Biological Properties ◽  
Solanum Species ◽  
Polyphenolic Compounds ◽  
Molecular Docking Study

Background and Aim: Condiment plants are not only a source of food, flavors or food additives but also antivirals. The aim of the present work consisted in compiling ethno-botanical, phytochemical, toxicological and biological activities literature data reported on some species of the Solanum genus, precisely their antiviral potential. Methodology: The literature review was based mainly on the usual databases such as PubMed, PubMed Central, Science Direct, SCIELO, DOAJ, Science alert and Google scholar. Results: The ethnobotanical studies show that Solanum species are used in traditional medicine for the treatment of several ailments, particularly those affecting the respiratory system. With regard to studies on their bioactivity, the literature indicates that the Solanum genus is full of species used in food and/or traditional medicine, in most cases presenting several biological properties such as antiviral potential. Among the viruses sensitive to extracts from Solanum species, are: Herpes virus type 1 or 2, viral hepatitis virus and HIV. Some phytochemical studies identified several compounds responsible for the antiviral activity, but polyphenolic compounds precisely glycoalkaloids have been shown to interact with SARS-CoV-2 protease such as quercetin, kaempferol and apigenin in some Solanum species (S. melongena, S. nigrum and S. torvum). Furthermore, the immunostimulant, haematopoietic or antioxidant potentials of some species of Solanum genus would be an asset for the management of Covid-19. There is little or no information in the literature on the toxicity of Solanum species used as food or drugs in traditional medicine. Conclusion: The antiviral activity of Solanum species is linked to the presence of polyphenolic compounds. It is advisable to consume these Solanum species which are less toxic during this pandemic as they are considered to be nutraceuticals. Molecular docking study of the interaction of these compounds with SARS-CoV-2 protease is in progress.

Comparative Docking Studies: A Drug Design Tool for Some Pyrazine- Thiazolidinone Based Derivatives for Anti-HIV Activity

2019 ◽  
Vol 15 (3) ◽  
pp. 252-258 ◽  
Author(s):  
Kalyani Dhirendra Asgaonkar ◽  
Shital Manoj Patil ◽  
Trupti Sameer Chitre ◽  
Vaibhav Nanabhau Ghegade ◽  
Saurabh Radhaji Jadhav ◽  
...  
Keyword(s):  
Biological Activities ◽  
Docking Study ◽  
Docking Studies ◽  
Design Tool ◽  
Binding Behavior ◽  
Docking Method ◽  
Immunodeficiency Virus ◽  
Acquired Immunodeficiency ◽  
Immunodeficiency Syndrome ◽  
Anti Hiv

<P>Background: Acquired immunodeficiency Syndrome (AIDS) is caused by Human immunodeficiency virus type 1 (HIV-1). Pyrazine and Thiazolidinone pharmacophore has diverse biological activities including anti HIV activity. </P><P> Aims and Objectives: To study binding behavior of Pyrazine- thiazolidinone derivatives on four different crystal structures of HIV- 1RT.These molecules which were already reported as anti-TB were investigated for dual activity as Anti-HIV and Anti-TB. </P><P> Materials and Methods: In the present study we describe a comparative docking study of twentythree derivatives of N-(4-oxo-2 substituted thiazolidin-3-yl) pyrazine-2-carbohydrazide. Binding pattern of these derivatives was gauged by molecular docking studies on four different receptors bearing PDB code 1ZD1, 1RT2, 1FKP and 1FK9 of HIV–RT enzyme using V. Life MDS software Genetic algorithm docking method. </P><P> Result and Discussion: The studies revealed hydrogen bonds, hydrophobic interaction and pi-pi interactions playing significant role in binding of the molecules to the enzyme. Conclusion: Most of the molecules have shown good dock score and binding energy with anti-HIV receptors but Molecules 13 and 14 have potential to act as anti-tubercular and Anti HIV and hence can be further explored for dual activity.</P>

scholarly journals Docking study of secondary metabolites from Glycyrrhiza glabra as PPAR-γ agonist

2019 ◽  
Vol 9 (4) ◽  
pp. 4006-4010 ◽  
Keyword(s):  
Amino Acid ◽  
Side Effects ◽  
Secondary Metabolites ◽  
Docking Study ◽  
Biological Properties ◽  
Glycyrrhiza Glabra ◽  
Amino Acid Residues ◽  
Ppar Γ ◽  
Docking Method ◽  
Wide Range

Discovery of potent yet cheap antidiabetic drugs with PPAR-γ agonist activity resulted in the discovery of several partial agonists of PPAR-γ. Glabridin, an isoflavone metabolite found in the root of Glycyrrhiza glabra has been associated with a wide range of biological properties, such as antidiabetic and antiobesity properties mediated by PPAR-γ receptors activation. This study aims to determine secondary metabolites of G. glabra with the highest affinity as PPAR-γ agonists with molecular docking method. The docking results showed that among other test ligands, the highest affinity was shown by glabrene. However, significant differences occur at amino acid residues from glabrene against the corresponding ligand. Interestingly, besides glabridin with 73% similar amino acid, the similarity of amino acid throughout the test ligands is less than half of glabridin. Glabridin also shows different types of interactions with some thiazolidinediones which are known to have quite dangerous side effects, so that glabridin is predicted not to have similar side effects. Thus, glabridin should be potential to be developed as the PPAR-γ agonist.

scholarly journals Anti-human acute leukemia, cytotoxicity, antioxidant, and collagenase and aldose reductase inhibition effects of 2′-Hydroxy-4′,5′-dimethoxyacetophenone in the in vitro condition

2021 ◽  
Author(s):  
Yingna Chu ◽  
Juan Xiao ◽  
Arunachalam Chinnathambi ◽  
Tahani Awad Alahmadi ◽  
Milton Wainwright
Keyword(s):  
Acute Leukemia ◽  
Cell Lines ◽  
Aldose Reductase ◽  
Biological Activities ◽  
Positive Control ◽  
Butylated Hydroxytoluene ◽  
Docking Method ◽  
Antioxidant Effects ◽  
Molecular Docking Method

IntroductionIn this study, it is recorded the inhibition effect of 2′-Hydroxy-4′,5′-dimethoxyacetophenone on aldose reductase and collagenase enzymes. Also, we have investigated that the in vitro inhibition effects of 2′-Hydroxy-4′,5′-dimethoxyacetophenone on aldose reductase and collagenase enzymes.Material and methodsTo investigate the antioxidant effects of 2′-Hydroxy-4′,5′-dimethoxyacetophenone, the DPPH test was used in the presence of butylated hydroxytoluene as the positive control. MTT test was used on normal (HUVEC) and human acute leukemia (32D-FLT3-ITD, Human HL-60/vcr, MOLT-3, and TALL-104) cell lines. 2′-Hydroxy-4′,5′-dimethoxyacetophenone had high cell death and anti-human acute leukemia effects against 32D-FLT3-ITD, Human HL-60/vcr, MOLT-3, and TALL-104 cell lines.ResultsThe 2′-Hydroxy-4′,5′-dimethoxyacetophenone inhibited half of the DPPH molecules in the concentration of 157 µg/mL. Among the above cell lines, the best result of anti-human acute leukemia properties of silver nanoparticles was gained in the cell line of UM-UC-3. The results of this study indicated the excellent anti-human acute leukemia potentials of 2′-Hydroxy-4′,5′-dimethoxyacetophenone in the in vitro condition.ConclusionsAfter confirming the above results in the clinical trial researches, this formulation may be administrated for the treatment of several types of acute leukemia in humans. After that, the comparison of the biological activities of the 2′-Hydroxy-4′,5′-dimethoxyacetophenone molecule against the studied enzymes was done by molecular docking method.

scholarly journals Molecular Docking Study of Some Nitro Diazo Dye Derivatives as Antiviral Candidates of COVID-19

2021 ◽  
pp. 8-15
Author(s):  
Mohammed Hadi Al–Douh ◽  
Elham Abdalrahem Bin Selim ◽  
Hassan Hadi Abdallah ◽  
Hewa Y. Abdullah ◽  
Aisha Khalid Al–Bakri ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Viral Proteins ◽  
Docking Study ◽  
Free Energies ◽  
Molecular Docking Study ◽  
Docking Method ◽  
Diazo Dye ◽  
Diazo Dyes ◽  
Binding Free Energies ◽  
Molecular Docking Method

In this study, the computerized molecular docking method was used to investigate the interactions of five nitro diazo dye derivatives 1-5 with COVID-19, CLpro, RAF and PLpro as very important viral proteins to target the coronavirus SARS-CoV-2. Among the used diazo dyes, compound 5 showed the highest binding free energies and the lowest inhibition constants Ki with all studied proteins, and it exhibits a large effect to inhibit the activities of the RAF and COVID-19. Therefore, compound 5 may be useful as an antiviral candidate that worth more trials for COVID-19 disease. The binding sites of compound 5 with the tested viral proteins were evaluated.

Diverse chemical and biological potentials of various pyridazine and pyridazinone derivatives

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Heterocyclic Compounds ◽  
Biological Activities ◽  
Wide Spectrum ◽  
Biological Properties ◽  
Industrial Chemical ◽  
Anti Inflammatory ◽  
Pyridazinone Derivatives

A series of heterocyclic compounds incorporating pyridazine moiety were for diverse biological activities. Pyridazines and pyridazinones derivatives showed wide spectrum of biological activities such as vasodialator, cardiotonic, anticonvulsant, antihypertensive, antimicrobial, anti-inflammatory, analgesic, anti-feedant, herbicidal, and various other biological, agrochemical and industrial chemical activities. The results illustrated that the synthesized pyridazine/pyridazine compounds have diverse and significant biological activities. Mechanistic insights into the biological properties of pyridazinone derivatives and various synthetic techniques used for their synthesis are also described.

A Regression Analysis Model of Ordinal Variable to Psychological Data

2015 ◽  
Vol 47 (12) ◽  
pp. 1520
Author(s):  
Peng XU ◽  
Lu QI ◽  
Jian XIONG ◽  
Haosheng YE
Keyword(s):  
Regression Analysis ◽  
Analysis Model ◽  
Ordinal Variable ◽  
Psychological Data

Tamarix articulata (T. articulata) - An Important Halophytic Medicinal Plant with Potential Pharmacological Properties

2019 ◽  
Vol 20 (4) ◽  
pp. 285-292 ◽  
Author(s):  
Abdullah M. Alnuqaydan ◽  
Bilal Rah
Keyword(s):  
Medicinal Plant ◽  
Biological Activities ◽  
Wide Spectrum ◽  
Biological Properties ◽  
In Vivo Model ◽  
Drug Candidate ◽  
Phytochemical Analysis ◽  
Pharmacological Properties

Background:Tamarix Articulata (T. articulata), commonly known as Tamarisk or Athal in Arabic region, belongs to the Tamaricaece species. It is an important halophytic medicinal plant and a good source of polyphenolic phytochemical(s). In traditional medicines, T. articulata extract is commonly used, either singly or in combination with other plant extracts against different ailments since ancient times.Methods:Electronic database survey via Pubmed, Google Scholar, Researchgate, Scopus and Science Direct were used to review the scientific inputs until October 2018, by searching appropriate keywords. Literature related to pharmacological activities of T. articulata, Tamarix species, phytochemical analysis of T. articulata, biological activities of T. articulata extracts. All of these terms were used to search the scientific literature associated with T. articulata; the dosage of extract, route of administration, extract type, and in-vitro and in-vivo model.Results:Numerous reports revealed that T. articulata contains a wide spectrum of phytochemical(s), which enables it to have a wide window of biological properties. Owing to the presence of high content of phytochemical compounds like polyphenolics and flavonoids, T. articulata is a potential source of antioxidant, anti-inflammatory and antiproliferative properties. In view of these pharmacological properties, T. articulata could be a potential drug candidate to treat various clinical conditions including cancer in the near future.Conclusion:In this review, the spectrum of phytochemical(s) has been summarized for their pharmacological properties and the mechanisms of action, and the possible potential therapeutic applications of this plant against various diseases discussed.

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