Biological activity and investigation of some active constituents with molecular docking from two Cleome species

Introduction: Mycobacterium tuberculosis has instigated a serious challenge toward the effective treatment of tuberculosis. The reoccurrence of the resistant strains of the disease to accessible drugs/medications has mandate for the development of more effective anti-tubercular agents with efficient activities. Time expended and costs in discovering and synthesizing new hypothetical drugs with improved biological activity have been a major challenge toward the treatment of multi-drug resistance strain M. tuberculosis (TB). Meanwhile, to solve the problem stated, a new approach i.e. QSAR which establish connection between novel drugs with a better biological against M. tuberculosis is adopted. Methods: The anti-tubercular model established in this study to forecast the biological activities of some anti-tubercular compounds selected and to design new hypothetical drugs is subjective to the molecular descriptors; MATS7s, SM1_DzZ, SpMin4_Bhv, TDB3v and RDF70v. Ligand-receptor interactions between quinoline derivatives and the receptor (DNA gyrase) was carried out using molecular docking technique by employing the PyRx virtual screening software and discovery studio visualizer software. Furthermore, docking study indicates that compounds 20 of the derivatives with promising biological activity have the utmost binding energy of -17.79 kcal/mol. Results: Meanwhile, the interaction of the standard drug; isoniazid with the target enzyme was observed with the binding energy -14.6 kcal/mol which was significantly lesser than the binding energy of the ligand (compound 20).Therefore, compound 20 served as a template structure to designed compounds with more efficient activities. Among the compounds designed; compounds 20p was observed with better anti-tubercular activities with more prominent binding affinities of -24.3kcal/mol. Conclusion: The presumption of this research aid the medicinal chemists and pharmacist to design and synthesis a novel drug candidate against the tuberculosis. Moreover, in-vitro and in-vivo test could be carried out to validate the computational results.

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New Mononuclear and Binuclear Cu(II), Co(II), Ni(II), and Zn(II) Thiosemicarbazone Complexes with Potential Biological Activity: Antimicrobial and Molecular Docking Study

Molecules ◽

10.3390/molecules26082288 ◽

2021 ◽

Vol 26 (8) ◽

pp. 2288

Author(s):

Ahmed Gaber ◽

Moamen S. Refat ◽

Arafa A.M. Belal ◽

Ibrahim M. El-Deen ◽

Nader Hassan ◽

...

Keyword(s):

Antibacterial Activity ◽

Biological Activity ◽

Molecular Docking ◽

Metal Complexes ◽

Analytical Data ◽

Docking Study ◽

Spectroscopic Techniques ◽

Molecular Docking Study ◽

Tetrahedral Geometry ◽

Thiosemicarbazone Complexes

Herein, we report the synthesis of eight new mononuclear and binuclear Co2+, Ni2+, Cu2+, and Zn2+ methoxy thiosemicarbazone (MTSC) complexes aiming at obtaining thiosemicarbazone complex with potent biological activity. The structure of the MTSC ligand and its metal complexes was fully characterized by elemental analysis, spectroscopic techniques (NMR, FTIR, UV-Vis), molar conductivity, thermogravimetric analysis (TG), and thermal differential analysis (DrTGA). The spectral and analytical data revealed that the obtained thiosemicarbazone-metal complexes have octahedral geometry around the metal center, except for the Zn2+-thiosemicarbazone complexes, which showed a tetrahedral geometry. The antibacterial and antifungal activities of the MTSC ligand and its (Co2+, Ni2+, Cu2+, and Zn2+) metal complexes were also investigated. Interestingly, the antibacterial activity of MTSC- metal complexes against examined bacteria was higher than that of the MTSC alone, which indicates that metal complexation improved the antibacterial activity of the parent ligand. Among different metal complexes, the MTSC- mono- and binuclear Cu2+ complexes showed significant antibacterial activity against Bacillus subtilis and Proteus vulgaris, better than that of the standard gentamycin drug. The in silico molecular docking study has revealed that the MTSC ligand could be a potential inhibitor for the oxidoreductase protein.

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Exploring the active constituents of Oroxylum indicum in intervention of novel coronavirus (COVID-19) based on molecular docking method

Network Modeling Analysis in Health Informatics and Bioinformatics ◽

10.1007/s13721-020-00279-y ◽

2021 ◽

Vol 10 (1) ◽

Author(s):

Sapan Shah ◽

Dinesh Chaple ◽

Sumit Arora ◽

Subhash Yende ◽

Keshav Moharir ◽

...

Keyword(s):

Molecular Docking ◽

Active Constituents ◽

Oroxylum Indicum ◽

Docking Method ◽

Novel Coronavirus ◽

Molecular Docking Method

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Structural, QSAR, machine learning and molecular docking studies of 5-thiophen-2-yl pyrazole derivatives as potent and selective cannabinoid-1 receptor antagonists

New Journal of Chemistry ◽

10.1039/d1nj02261j ◽

2021 ◽

Author(s):

Riad Hanachi ◽

Ridha Ben Said ◽

Hamza Allal ◽

Seyfeddine Rahali ◽

Mohammed A. M. Alkhalifah ◽

...

Keyword(s):

Machine Learning ◽

Biological Activity ◽

Molecular Docking ◽

Theoretical Analysis ◽

Structural Study ◽

Docking Studies ◽

Pyrazole Derivatives ◽

Molecular Docking Studies ◽

Cannabinoid 1 Receptor ◽

Chemical Descriptors

We performed a structural study followed by a theoretical analysis of the chemical descriptors and the biological activity of a series of 5-thiophen-2-yl pyrazole derivatives as potent and selective Cannabinoid-1...

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Synthesis, molecular docking, and biological activity of thioether derived from juglone in preclinical models of chronic myeloid leukemia

Computational Toxicology ◽

10.1016/j.comtox.2021.100197 ◽

2021 ◽

pp. 100197

Author(s):

Adrhyann J. de S. Portilho ◽

Carinne B.S.M.R. Gomes ◽

Caroline S. Moreira ◽

Luana da S.M. Forezi ◽

Pâmella S. Cordeiro ◽

...

Keyword(s):

Biological Activity ◽

Molecular Docking ◽

Chronic Myeloid Leukemia ◽

Myeloid Leukemia ◽

Preclinical Models

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Network Pharmacology and Molecular Docking Suggest the Mechanism for Biological Activity of Rosmarinic Acid

Evidence-based Complementary and Alternative Medicine ◽

10.1155/2021/5190808 ◽

2021 ◽

Vol 2021 ◽

pp. 1-10

Author(s):

Minglong Guan ◽

Lan Guo ◽

Hengli Ma ◽

Huimei Wu ◽

Xiaoyun Fan

Keyword(s):

Biological Activity ◽

Molecular Docking ◽

Protein Interaction ◽

Protein Interaction Network ◽

Rosmarinic Acid ◽

Target Genes ◽

Interaction Network ◽

Enrichment Analysis ◽

Network Pharmacology ◽

Pathway Enrichment Analysis

Rosmarinic acid (RosA) is a natural phenolic acid compound, which is mainly extracted from Labiatae and Arnebia. At present, there is no systematic analysis of its mechanism. Therefore, we used the method of network pharmacology to analyze the mechanism of RosA. In our study, PubChem database was used to search for the chemical formula and the Chemical Abstracts Service (CAS) number of RosA. Then, the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was used to evaluate the pharmacodynamics of RosA, and the Comparative Toxicogenomics Database (CTD) was used to identify the potential target genes of RosA. In addition, the Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of target genes were carried out by using the web-based gene set analysis toolkit (WebGestalt). At the same time, we uploaded the targets to the STRING database to obtain the protein interaction network. Then, we carried out a molecular docking about targets and RosA. Finally, we used Cytoscape to establish a visual protein-protein interaction network and drug-target-pathway network and analyze these networks. Our data showed that RosA has good biological activity and drug utilization. There are 55 target genes that have been identified. Then, the bioinformatics analysis and network analysis found that these target genes are closely related to inflammatory response, tumor occurrence and development, and other biological processes. These results demonstrated that RosA can act on a variety of proteins and pathways to form a systematic pharmacological network, which has good value in drug development and utilization.

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