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Tytuł:
Novel Synthesis, spectral, characterization of 4,5-diphenyl-1-((tetrahydrofuran-2-yl)methyl)-2-(3,4,5-trichlorophenyl)-1H-imidazole and its applications of molecular docking, anticancer activity
Autorzy:
Dhineshkumar, E.
doss, M. Arockia
Uma, D.
Powiązania:
https://bibliotekanauki.pl/articles/1031882.pdf
Data publikacji:
2020
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
HepG2
Imidazole
cytotoxicity
molecular docking
Opis:
In the present study of 4,5-diphenyl-1-((tetrahydrofuran-2-yl)methyl)-2-(3,4,5-trichlorophenyl)-1H-imidazole 1 was synthesized. The synthesized imidazole compound 1 has been characterized by FT-IR, 1H, 13C NMR and ESI-Mass spectral studies. Molecular docking is also performed in order to explain the over-expression of estrogen receptor in 70% of liver cancer. The imidazole scaffold is a privileged scaffold for exploration of anticancer agents. The objective of the present study is to evaluate the anticancer activity of imidazole 1 in human liver cancer cell lines HepG2.
Źródło:
World News of Natural Sciences; 2020, 30, 2; 203-212
2543-5426
Pojawia się w:
World News of Natural Sciences
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
NEW BETULIN NITRATES: SYNTHESIS, CYTOTOXIC ACTIVITY AND MOLECULAR DOCKING EVALUATION
Autorzy:
Feng, GaiLi
Wang, Tao
Zhang, Rong
Luo, Jin
Xiao, MinJie
He, BaoEn
Liu, YongQian
Wu, JunXiao
Powiązania:
https://bibliotekanauki.pl/articles/895411.pdf
Data publikacji:
2018-10-31
Wydawca:
Polskie Towarzystwo Farmaceutyczne
Tematy:
Molecular docking
anti-tumor
Betulin nitrates
NO donors
Opis:
Betulin and its derivatives have been reported to affect several key genes of cell-cycle regulators. However, their specific targets haven’t yet been discovered. As an important cell cycle regulator, Cyclin-dependent kinase-2 (CDK2) has become a potential target for cancer therapy. Here we describe the design, synthesis and antitumor activities in vitro of eleven new betulin nitrates. The results revealed that compound (20) possesses potent antitumor activity against MCF-7 cell lines (IC50 < 10 μM). In order to investigate potential protein target, betulin nitrates were subjected to docking studies with CDK2. Compound (20) showed very good binding affinity for CDK2 via hydrogen bonding interactions. Thus, the CDK2 inhibitory potential could make compound (20) possible candidate as antitumor agent.
Źródło:
Acta Poloniae Pharmaceutica - Drug Research; 2018, 75, 5; 1135-1145
0001-6837
2353-5288
Pojawia się w:
Acta Poloniae Pharmaceutica - Drug Research
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis and spectroscopic interpretations of Co(II), Ni(II) and Cu(II) decxycholate complexes with molecular docking of COVId-19 protease
Autorzy:
Refat, Moamen S.
Bakare, Safyah B.
Altalhi, Tariq A.
Alam, Kehkashan
Al-Hazmi, Ghaferah H.
Powiązania:
https://bibliotekanauki.pl/articles/1849269.pdf
Data publikacji:
2021
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
deoxycholic acid
complexes
ESR
TGA/DSC
molecular docking
Opis:
Co(II), Ni(II) and Cu(II) decxycholate complexes are interesting due to their biologically active and deliberate interest in the research due to their coordination properties. The microanalytical ‘elemental analysis’, molar conductivity, (infrared and Raman) spectroscopy, thermal analyses (TGA/DSC), UV-vis spectra, and ESR for copper(II) decxycholate complex investigations were performed in the structural assignments of Co(II), Ni(II) and Cu(II) decxycholate complexes. Reaction of the sodium deoxycholate ligand (C24H39O4Na) with three transition metal ions form the complexes of formulae, [M(C24H39O4)2(H2O)2] . xH2O where M = Co(II), Ni(II) and Cu(II) where x = 2 for Cu(II) and x = 4 in case of M = Co(II) or Ni(II) metal ions. The FTIR spectra of the complexes show that decxycholate molecule is present as bidentate ligand. Molecular docking utilizing to additionally examine the interaction of COVID-19 (6LU7) with different complexes of deoxycholic acid with Co(II), Ni(II) and Cu(II). Furthermore, in the case of Co(II) deoxycholate complex, the probe is surrounded by amino residues Met235, Pro241, Glu240, Pro108, Gln110, Phe294, and Ile152. The probe molecule of Ni(II) deoxycholate complex is sited close to amino acids Tyr126, Tyr239, Leu287, Leu272, and Lys137. For, Cu(II) deoxycholate complex, the residues of amino acids comprise of Pro132, Pro108, Gln110, Gly109, Ile200, Asn203, Val202, His246, Pro293 and Tyr154. The binding energy was determined from the docking reads for Co(II)–6LU7, Ni(II)–6LU7 and Cu(II)–6LU7 deoxycholate compounds were found to be −446.99, −500.52, −398.13 kcal mol−1 individually.
Źródło:
Polish Journal of Chemical Technology; 2021, 23, 2; 54-59
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis and spectroscopic interpretations of Co(II), Ni(II) and Cu(II) decxycholate complexes with molecular docking of COVId-19 protease
Autorzy:
Refat, Moamen S.
Bakare, Safyah B.
Altalhi, Tariq A.
Alam, Kehkashan
Al-Hazmi, Ghaferah H.
Powiązania:
https://bibliotekanauki.pl/articles/1849271.pdf
Data publikacji:
2021
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
deoxycholic acid
complexes
ESR
TGA/DSC
molecular docking
Opis:
Co(II), Ni(II) and Cu(II) decxycholate complexes are interesting due to their biologically active and deliberate interest in the research due to their coordination properties. The microanalytical ‘elemental analysis’, molar conductivity, (infrared and Raman) spectroscopy, thermal analyses (TGA/DSC), UV-vis spectra, and ESR for copper(II) decxycholate complex investigations were performed in the structural assignments of Co(II), Ni(II) and Cu(II) decxycholate complexes. Reaction of the sodium deoxycholate ligand (C24H39O4Na) with three transition metal ions form the complexes of formulae, [M(C24H39O4)2(H2O)2] . xH2O where M = Co(II), Ni(II) and Cu(II) where x = 2 for Cu(II) and x = 4 in case of M = Co(II) or Ni(II) metal ions. The FTIR spectra of the complexes show that decxycholate molecule is present as bidentate ligand. Molecular docking utilizing to additionally examine the interaction of COVID-19 (6LU7) with different complexes of deoxycholic acid with Co(II), Ni(II) and Cu(II). Furthermore, in the case of Co(II) deoxycholate complex, the probe is surrounded by amino residues Met235, Pro241, Glu240, Pro108, Gln110, Phe294, and Ile152. The probe molecule of Ni(II) deoxycholate complex is sited close to amino acids Tyr126, Tyr239, Leu287, Leu272, and Lys137. For, Cu(II) deoxycholate complex, the residues of amino acids comprise of Pro132, Pro108, Gln110, Gly109, Ile200, Asn203, Val202, His246, Pro293 and Tyr154. The binding energy was determined from the docking reads for Co(II)–6LU7, Ni(II)–6LU7 and Cu(II)–6LU7 deoxycholate compounds were found to be −446.99, −500.52, −398.13 kcal mol−1 individually.
Źródło:
Polish Journal of Chemical Technology; 2021, 23, 2; 54-59
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular docking and binding interaction between psychedelic drugs and human serum albumin
Autorzy:
Khastar, H.
Foroughi, K.
Aghayan, S.S.
Yarmohammadi, M.
Jafarisani, M.
Powiązania:
https://bibliotekanauki.pl/articles/2097000.pdf
Data publikacji:
2020
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
human serum albumin
biodistribution
psychedelic drugs
molecular docking
Opis:
Drug-plasma protein interaction is a critical concern in monitoring drug circulation and drug-drug interactions. The present study aimed to investigate the interaction of psychedelic drugs such as lysergic acid diethylamide (LSD), dimethyltryptamine (DMT), 2,5-dimethoxy-4-iodoamphetamine (DOI), psilocybin, psilocin, and mescaline with human serum albumin (HSA). The 3D structures of LSD, DMT, DOI, psilocybin, psilocin, mescaline, and albumin were obtained from the structural databases (www.rcsb.org, https://pubchem.ncbi.nlm.nih.gov/compound). The structures were then prepared for molecular docking analysis by Autodock Vina software. Ultimately, the binding energies between docked HSA and psychedelic drugs were calculated, and their interactions were predicted. It was found that the psychedelic drugs can interact with HSA in the active site and the best minimum binding energies of -7.6 kcal/mol and -6.5 kcal/mol were shown by LSD and psilocybin, respectively. Our results indicated that all psychedelic drugs tested could interact with HSA at subdomains IA and IB. The structural properties of the drugs affect their interaction sites and binding energies. It was concluded that albumin, as the most abundant protein of the serum, could act as the biodistributor of psychedelic drugs.
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2020, 101, 2; 109-116
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Coarse-grained modeling of protein structure, dynamics and protein-protein interactions
Autorzy:
Koliński, A.
Kmiecik, S.
Jamróz, M.
Błaszczyk, M.
Kouza, M.
Kurciński, M.
Powiązania:
https://bibliotekanauki.pl/articles/1954428.pdf
Data publikacji:
2014
Wydawca:
Politechnika Gdańska
Tematy:
coarse-grained modeling
protein folding
protein dynamics
molecular docking
protein docking
Opis:
Theoretical prediction of protein structures and dynamics is essential for understanding the molecular basis of drug action, metabolic and signaling pathways in living cells, designing new technologies in the life science and material sciences . We developed and validated a novel multiscale methodology for the study of protein folding processes including flexible docking of proteins and peptides. The new modeling technique starts from coarse-grained large-scale simulations, followed by selection of the most plausible final structures and intermediates and, finally, by an all-atom rectification of the obtained structures. Except for the most basic bioinformatics tools, the entire computational methodology is based on the models and algorithms developed in our lab. The coarse-grained simulations are based on a high-resolution lattice representation of protein structures, a knowledge based statistical force field and efficient Monte Carlo dynamics schemes, including Replica Exchange algorithms. This paper focuses on the description of the coarse-grained CABS model and its selected applications.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2014, 18, 3; 219--229
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Identification of anti-cyanobacterial leads targeting carbonic anhydrase from phytochemical database using in silico approach
Autorzy:
Padhiary, Archana
Mir, Showkat A.
Tete, Sheary S.
Baitharu, Iswar
Nayak, Binata
Powiązania:
https://bibliotekanauki.pl/articles/16704466.pdf
Data publikacji:
2023
Wydawca:
Polska Akademia Nauk. Czasopisma i Monografie PAN
Tematy:
phytochemical database
lead optimizations
ADMET analysis
molecular docking simulations
Opis:
In cyanobacteria, carbonic anhydrase (zinc metalloenzyme) is a major enzyme that converts CO2 to HCO3 maintaining the carbon concentration around the vicinity of RuBisCo, leading to cyanobacterial biomass generation. Anthropogenic activities, disposal of leached micro nutrients effluents from industries into the aquatic environment results in cyanobacterial blooms. The harmful cyanobacteria release cyanotoxins in open-water system which on ingression through oral route causes major health issues like hepatotoxicity and immunotoxicity. A database was prepared consisting of approximately 3k phytochemicals curated from previous literatures, earlier identified by GC-MS analysis. The phytochemicals were subjected to online servers to identify the novel lead molecules which followed ADMET and drug-like candidates. The identified leads were optimized by density functional theory method using B3YLP/G* level of theory. Carbonic anhydrase chosen as target to observe the binding interaction through molecular docking simulations. From the molecules included in the database the highest binding energy exhibited by alpha-tocopherol succinate and mycophenolic acid were found to be -9.23 kcal/mol and -14.41 kcal/mol and displayed interactions with GLY A102, GLN B30, ASP A41, LYS A105 including Zn2+ and their adjacent amino acids CYS 101, HIS 98, CYS 39 in both chain A and chain A-B of carbonic anhydrase. The identified molecular orbitals decipher computed global electrophilicity values (Energy gap, electrophilicity and Softness) of alpha tocopherol succinate and mycophenolic acid were found to be (5.262, 1.948, 0.380) eV and (4.710, 2.805, 0.424) eV demonstrates both molecules are effective and stable. The identified leads may serve as a better anti-carbonic anhydrase agent because they accommodate in the binding site and hampers the catalytic activity of Carbonic anhydrase thus inhibiting the generation of cyanobacterial biomass. This identified lead molecules may serve as a substructure to design novel phytochemicals against carbonic anhydrase present in cyanobacteria. Further in vitro study is necessary to evaluate the efficacy of these molecules.
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2023, 104, 2; 121-136
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Antibacterial, DNA photocleavage and molecular docking studies of newly prepared Schiff-based macrocyclic complexes
Autorzy:
Mishra, Purti
Sethi, Pooja
Kumar Ramasamy, Selva
Saini, Adesh K.
Singh Tuli, Hardeep
Mittal, Divya
Trehan, Aarti
Powiązania:
https://bibliotekanauki.pl/articles/40422849.pdf
Data publikacji:
2024-03-30
Wydawca:
Uniwersytet Rzeszowski. Wydawnictwo Uniwersytetu Rzeszowskiego
Tematy:
anti-bacterial
DFT
DNA photocleavage
molecular docking
template method
Opis:
Introduction and aim. At present, several microbial diseases are prominent and of concern worldwide. The intent of this study was to examine the antibacterial potential of newly synthesized tetradentate macrocyclic complexes against different bacterial strains. The macrocyclic scaffold has gained attention as a biologically active class of supramolecular chemistry due to its unique properties and ability to target various microorganisms. Thus, the goal of the present study was to develop a series of biologically active transition metal-based macrocycles. Material and methods. All macrocyclic compounds were synthesized by a template method and validated by molar conductivity, elemental studies, and spectral and magnetic studies. Antibacterial activities of all metal complexes were evaluated against Escherichia coli (MTCC 739) and Staphylococcus aureus (MTCC 731) bacterial strains by taking ampicillin as a standard reference drug. DNA photocleavage potential was explored using agarose gel electrophoresis. Results. Results revealed the formation of novel macrocyclic complexes via tetra nitrogen bond trapping of metals. Copper complexes have strong potential against S. aureus bacteria as copper and nickel both show good DNA photocleavage potential. Conclusion. The findings endorse the biomedical relevance of these macrocyclic scaffolds, suggesting avenues for further exploration in targeted drug delivery and potential clinical applications. The proposed octahedral geometry for the complexes enhances our understanding of their structural aspects. This research contributes substantively to the field, laying the foundation for future investigations in advanced antimicrobial design and application.
Źródło:
European Journal of Clinical and Experimental Medicine; 2024, 22, 1; 154-163
2544-2406
2544-1361
Pojawia się w:
European Journal of Clinical and Experimental Medicine
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular docking and prediction of ADME/drug-likeness properties of potentially active antidiabetic compounds isolated from aqueous-methanol extracts of Gymnema sylvestre and Combretum micranthum
Autorzy:
Ononamadu, C.J.
Ibrahim, A.
Powiązania:
https://bibliotekanauki.pl/articles/2096363.pdf
Data publikacji:
2021
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
Gymnema sylvestre
Combretum micranthum
antidiabetic compounds
molecular docking
pharmacokinetics
drugs
Opis:
Gymnema sylvestre and Combretum micranthum are well known for their ethno-medicinal uses in the northwest of Nigeria. In our recent study, we demonstrated the antidiabetic and antioxidant activities of the aqueous-methanol extracts of the two plants and identified some potentially active compounds. The present study aimed to conduct molecular docking and ADME/drug-likeness screening of the identified potentially active candidate compounds from aqueous-methanol extracts of G. sylvestre and C. micranthum leaves by using in silico techniques. Molecular docking of compounds on target proteins (α-amylase, α-glucosidase, and phosphorylated insulin receptor tyrosine kinase) was performed using Molsoft ICM-pro 3.8-3. The physicochemical, ADME, and drug-likeness parameters were computed using the SwissADME online program. The result corroborated the antidiabetic activities of the plants with significant binding interactions between compounds A (2,2-dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl2H-1-benzopyran-7-ol acetate), D (9,13-di-cis-retinoic acid), E (4-hydroxycinnamic acid), F ((-)-11-hydroxy-9,10-dihydrojasmonic acid), G (colnelenic acid), H (glyinflanin A), I (6,8a-seco-6,8a-deoxy-5-oxoavermectin “2a” aglycone), and J (3-deshydroxysappanol trimethyl ether) and at least one of the three target proteins. Four compounds, namely A (2,2-dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate), E (4-hydroxycinnamic acid), H (glyinflanin A), and J (3-deshydroxysappanol trimethyl ether), yielded the best docking scores with respect to the target proteins, of which three (E (4-hydroxycinnamic acid), H (glyinflanin A), and J (3-deshydroxysappanol trimethyl ether)) were identified to have relatively optimal drug-likeness and medicinal chemistry characteristics. Thus, the present study concluded that these compounds may have contributed to the observed antidiabetic properties of these plants and can be investigated further as drugs or drug-like compound candidates.
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2021, 102, 1; 85-99
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Exploring the Interactions Between Caffeic Acid and Human Serum Albumin Using Spectroscopic and Molecular Docking Techniques
Autorzy:
Jahanban-Esfahlan, Ali
Roufegarinejad, Leila
Tabibiazar, Mahnaz
Lorenzo, José M.
Amarowicz, Ryszard
Powiązania:
https://bibliotekanauki.pl/articles/1363286.pdf
Data publikacji:
2021
Wydawca:
Instytut Rozrodu Zwierząt i Badań Żywności Polskiej Akademii Nauk w Olsztynie
Tematy:
human serum albumin (HSA)
fluorescence
caffeic acid
interaction
molecular docking
Opis:
Ultraviolet-visible (UV–Vis) and fluorescence spectroscopy along with molecular docking were used to explore the interaction between human serum albumin (HSA) and caffeic acid (CA). CA is one of the major representatives of hydroxycinnamic acids in plants and is commonly present in plant-based foods. The mechanism by which CA quenched HSA fluorescence was determined to be static, and the values obtained for thermodynamic parameters indicated that the CA and HSA interaction was spontaneous. Hydrogen bonds and van der Waals forces were the main driving forces stabilizing the complex. The binding constant was in the order of 104/M and the number of binding sites for CA on HSA was calculated to be close to one. The results of fluorescence and UV–Vis spectroscopy showed that CA induced conformational changes in HSA structure. The distance of CA and the tryptophan residue of HSA, was determined to be ~2 nm by using Forster resonance energy transfer theory. The mode of binding and the binding site of CA on albumin were examined by performing molecular docking calculations. CA interacted with albumin in subdomain IA, and non–covalent interactions stabilized the complex. CA showed a high affinity for albumin, and thus this phenolic compound would be distributed in the body upon interacting with HSA.
Źródło:
Polish Journal of Food and Nutrition Sciences; 2021, 71, 1; 69-77
1230-0322
2083-6007
Pojawia się w:
Polish Journal of Food and Nutrition Sciences
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity
Autorzy:
Sathish, M.
Meenakshi, G.
Xavier, S.
Sebastian, S.
Powiązania:
https://bibliotekanauki.pl/articles/1032309.pdf
Data publikacji:
2017-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
conformational analysis
molecular geometry
molecular docking
p-coumaric acid
hydrogen bonding
TGA
Opis:
In this work an attempt is made to analysis of the possible different conformers of p-coumaric acid (PCA) by using density functional method. The total energy of four possible conformers were calculated by using B3LYP/6-311G(d,p) method. Computational result identifies that the most stable conformer of PCA is C2. The formation of inter- and intra-molecular hydrogen bonding between -OH and -COOH group gave the evidence for dimer formation for PCA molecule. The highest occupied-lowest unoccupied molecular orbital analysis shows that the negative electrostatic region situated over the -COOH group and positive electrostatic potential region are localized on ring system and all hydrogen. The PCA has been screened to anti-microbial activity and found to exhibit anti-bacterial effects. Molecular docking results suggest that PCA may exhibit inhibitory activity against lung cancer protein and may act as potential against lung cancer.
Źródło:
Acta Physica Polonica A; 2017, 131, 6; 1512-1518
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Potent antifungal properties of gallic acid in Sarcochlamys pulcherrima against Candida auris
Autorzy:
Akhtar, Nahid
Mannan, M. Amin-Ul
Pandey, Deeksha
Sarkar, Amon
Sharma, Himanshi
Kumar, Manish
Ghosh, Anup
Powiązania:
https://bibliotekanauki.pl/articles/16698568.pdf
Data publikacji:
2023
Wydawca:
Polska Akademia Nauk. Czasopisma i Monografie PAN
Tematy:
Sarcochlamys pulcherrima
antifungal
gallic acid
Candia auris
molecular docking
carbonic anhydrase
Opis:
Candida auris is a major public health concern due to its high transmission and mortality rates, as well as the emergence of pan-resistant strains. This study aimed to identify an antifungal compound from Sarcochlamys pulcherrima , an ethnomedicinal plant, that can inhibit the growth of C. auris. Methanol and ethyl acetate extracts of the plant were obtained, and high-performance thin-layer chromatography (HPTLC) analysis was conducted to identify the major compounds in the extracts. The major compound detected by HPTLC was subjected to in vitro antifungal activity testing, and its antifungal mechanism was determined. The plant extracts inhibited the growth of both C. auris and Candida albicans. HPTLC analysis revealed the presence of gallic acid in the leaf extract. Furthermore, the in vitro antifungal assay showed that gallic acid inhibited the growth of different C. auris strains. In silico studies indicated that gallic acid can bind to the active sites of carbonic anhydrase (CA) proteins in both C. auris and C. albicans, affecting their catalytic activities. Compounds that target virulent proteins such as CA can aid in the reduction of drug-resistant fungi and the development of novel antifungal compounds with unique modes of action. However, additional in vivo and clinical studies are required to conclusively determine gallic acid’s antifungal properties. Gallic acid derivatives may be developed in the future to possess more potent antifungal properties and target various pathogenic fungi.
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2023, 104, 2; 105-119
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular characterization of Capra hircus lysosomal α-mannosidase and potential mutant site for the therapy of locoweed poisoning
Autorzy:
Xiangya, Kong
Jiangye, Zhang
Ying, Wu
Jianfei, Li
Qinfan, Li
Powiązania:
https://bibliotekanauki.pl/articles/1039336.pdf
Data publikacji:
2014
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
lysosomal α-mannosidase
Capra hircus
locoweed poisoning
molecular docking
Pichia pastoris expression
Opis:
Lysosomal α-Mannosidase (LAM) belongs to the glycoside hydrolyzing enzymes family 38 and is involved in the biosynthesis and turnover of N-linked glycoproteins process. Locoweeds, which contain swainsonine (SW) that inhibits LAM, are the main poisoning plants in many regions of the world, and thereby resulting in animal poisoning or even death. Based on regions of protein sequence conservation between LAM from Bos taurus and Homo sapiens, we cloned cDNA encoding Capra hircus LAM (chLAM). Expression of cDNA in Pichia pastoris resulted in the secretion of aLAM activity into the culture medium. The recombinant chLAM was activated 1.6 and 1.2-fold with Zn2+ and Ca2+, respectively. By homology modeling, molecular docking and mutant analysis, we obtained the probable binding modes of SW at the allosteric sites of chLAM, and the potential mutant sites for the resistance to SW. Prediction of SW sensitivity to A28 W/G, D58 Y/G mutant chLAM is lower than wild type chLAM. The obtained results lead to a better understanding of not only interactions between substrate/SW and chLAM, but also of a potential strategy for a novel therapy for locoweed poisoning.
Źródło:
Acta Biochimica Polonica; 2014, 61, 1; 77-84
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular docking and pharmacokinetics study for selected leaf phytochemicals from Carica papaya Linn. against dengue virus protein, NS2B/NS3 protease
Autorzy:
Ghosh, Ipsita
Talukdar, Partha
Powiązania:
https://bibliotekanauki.pl/articles/1063045.pdf
Data publikacji:
2019
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
Carica papaya
Dengue virus protein
Molecular docking
Pharmacokinetics
Phytochemicals
Preotein-ligand binding
Opis:
The Culex mosquito-transmitted dengue virus (DENV) under genus Flavivirus, a member of Flaviviridae family, cause dengue fever worldwide also in many parts of India. At present, antidengue drugs or therapies from natural products of the leaf extracts of papaya plant, Carica papaya Linn. is interesting research. The present computational prediction was attempted to detect inhibitory potential of established ten common phytoconstituents of leaf of C. papaya against the protein of dengue virus (NS2B/NS3 protease) through molecular docking and pharmacokinetic study. The NS2B/NS3 protease (receptor) was obtained (PDB: 2FOM) from European Protein databank. The phytochemicals ten numbers were used as ligands in this predictive study. The information of these phytochemicals was obtained from PubChem database. The software viz. PyRx (Version 0.8) and ADMET-SAR online tool were used for the study of molecular docking as well as pharmacokinetics study. The present results indicate that natural products from C. papaya interacts with different residues of dengue virus protein having favourable binding energy and suitable drug likeness. It was observed that apigenin and luteolin favourable binding energy (-7.7 Kcal/mol) but luteolin may be suitable lead compound due to inhibitory effect on target receptor as well as ADME efficacy through pharmacokinetics evaluation. In conclusion, it was obtained through faster screening by using software that phytoconstitent luteolin from C. papaya may use future drug as lead compound for the prevention of dengue fever. It is suggested that functional assay (in vivo and in vitro assay) should be carried out for the validation of present predictive data.
Źródło:
World Scientific News; 2019, 124, 2; 264-278
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Design, molecular docking, drug-likeness, and molecular dynamics studies of 1,2,4-trioxane derivatives as novel Plasmodium falciparum falcipain-2 (FP-2) inhibitors
Autorzy:
Ghosh, S.
Chetia, D.
Gogoi, N.
Rudrapal, M.
Powiązania:
https://bibliotekanauki.pl/articles/2096418.pdf
Data publikacji:
2021
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
1
2
4-trioxane
Plasmodium falciparum
drug resistance
molecular docking
molecular dynamics
falcipain 2 inhibitors
Opis:
Despite significant progress made in drug discovery and development over the past few decades, malaria remains a life-threatening infectious disease across the globe. Because of the widespread emergence of drug-resistant strains of Plasmodium falciparum, the clinical utility of existing drug therapies including Artemisinin-based Combination Therapies (ACTs) in the treatment of malaria has been increasingly limited. It has become a serious health concern which, therefore, necessitates the development of novel drug molecules and/or alternative therapies to combat, particularly resistant P. falciparum. The objective of the present study was to develop 1,2,4-trioxane derivatives as novel antimalarial agents that would be effective against resistant P. falciparum. In our study, 15 new trioxane derivatives were designed by molecular modification of the 1,2,4-trioxane scaffold as possible antimalarial agents. Molecular modeling studies of trioxane derivatives were performed based on the CADD approach using Biovia Discovery Studio (DS) 2018 software. The protein-ligand docking study was performed against P. falciparum falcipain 2 (FP-2) using the simulation-based docking protocol LibDock by the flexible docking method. The assessment of drug-likeness, ADMET properties, and toxicity was also performed. Furthermore, the compounds CC3 and CC7, which showed the best binding affinity against the target P. falciparum FP-2, were investigated by molecular dynamics (MD) simulation studies followed by the calculation of MM-PBSA binding free energy of protein-ligand complexes using DS 2020. Results of the docking study showed that among the 15 compounds, three trioxane derivatives were found to possess promising binding affinity with LibDock scores ranging from 117.16 to 116.90. Drug-likeness, ADMET, and toxicity properties were found to be satisfactory for all the compounds. Among the 15 compounds, two compounds, namely CC3 and CC7, showed the highest binding affinity against FP-2 with LibDock score of 117.166 and 117.200, respectively. The Libdock score of the co-crystal inhibitor was 114.474. MD studies along with MM-PBSA calculations of binding energies further confirmed the antimalarial potential of the compounds CC3 and CC7, with the formation of well-defined and stable receptor-ligand interactions against the P. falciparum FP-2 enzyme. Additionally, the selectivity of trioxane hits identified as potential inhibitors of P. falciparum cysteine protease FP-2 was determined on human cysteine proteases such as cathepsins (Cat K and Cat L), which are host homologous. Finally, it was concluded that the newly designed 1,2,4-trioxane derivatives can be further studied for in vitro and in vivo antimalarial activities for their possible development as potent antimalarial agents effective against resistant P. falciparum
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2021, 102, 3; 257-275
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 24

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