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International Journal of Medicinal Chemistry

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https://www.readbyqxmd.com/read/30410798/synthesis-and-evaluation-of-baylis-hillman-reaction-derived-imidazole-and-triazole-cinnamates-as-antifungal-agents
#1
Grady L Nelson, Michael J Williams, Shirisha Jonnalagadda, Mohammad A Alam, Gautam Mereddy, Joseph L Johnson, Sravan K Jonnalagadda
Allylic acetates derived from Baylis-Hillman reaction undergo efficient nucleophilic isomerization with imidazoles and triazoles to provide imidazolylmethyl and triazolylmethyl cinnamates stereoselectively. Antifungal evaluation of these derivatives against Cryptococcus neoformans exhibits good minimum inhibitory concentration values. These compounds exhibit low toxicity in proliferating MCF-7 breast cancer cell line. Structure activity relationship studies indicate that halogenated aromatic derivatives provide better antifungal activity...
2018: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/30302289/crystallography-and-its-impact-on-carbonic-anhydrase-research
#2
REVIEW
Carrie L Lomelino, Jacob T Andring, Robert McKenna
X-ray and neutron crystallography are powerful techniques utilized to study the structures of biomolecules. Visualization of enzymes in complex with substrate/product and the capture of intermediate states can be related to activity to facilitate understanding of the catalytic mechanism. Subsequent analysis of small molecule binding within the enzyme active site provides insight into mechanisms of inhibition, supporting the design of novel inhibitors using a structure-guided approach. The first X-ray crystal structures were determined for small, ubiquitous enzymes such as carbonic anhydrase (CA)...
2018: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/30155301/phytochemical-study-and-evaluation-of-the-cytotoxic-properties-of-methanolic-extract-from-baccharis-obtusifolia
#3
Juan Carlos Romero-Benavides, Gina C Ortega-Torres, Javier Villacis, Sara L Vivanco-Jaramillo, Karla I Galarza-Urgilés, Natalia Bailon-Moscoso
Some species of the Baccharis genus have been shown to possess important biomedical properties, including cytotoxic activity. In this study, we examined the cytotoxic effect of methanol extract from Baccharis obtusifolia (Asteraceae) in cancer cell lines of prostate (PC-3), colon (RKO), astrocytoma (D-384), and breast (MCF-7). The methanolic extract displayed the largest substantial cytotoxic effect in lines of colon cancer (RKO) and cerebral astrocytoma (D-384). Chromatographic purification of the B. obtusifolia methanolic extract led to the isolation and identification of 5,4'-dihydroxy-7-methoxyflavone ( 1 ) and 5-hydroxy-7,4'-dimethoxyflavone ( 2 ) compounds of the flavonoid type...
2018: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/30112207/applications-of-click-chemistry-in-the-development-of-hiv-protease-inhibitors
#4
REVIEW
Mukesh M Mudgal, Nagaraju Birudukota, Mayur A Doke
Acquired Immunodeficiency Syndrome (AIDS) has been devastating for millions of people around the world. Inhibition of the human immunodeficiency virus (HIV) protease is among the most important approaches for the therapeutic intervention in HIV infection. Since the discovery of the HIV-1 protease, this enzyme has been considered as a key target for the inhibition of viral replication. A large body of research has been done to develop an effective HIV-1 protease inhibitor. There are to date 10 HIV-1 protease inhibitor drugs approved by the Food and Drug Administration (FDA) that have improved the survival and quality of life of HIV infected people...
2018: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/30112206/biophysical-biochemical-and-cell-based-approaches-used-to-decipher-the-role-of-carbonic-anhydrases-in-cancer-and-to-evaluate-the-potency-of-targeted-inhibitors
#5
REVIEW
Mam Y Mboge, Anusha Kota, Robert McKenna, Susan C Frost
Carbonic anhydrases (CAs) are thought to be important for regulating pH in the tumor microenvironment. A few of the CA isoforms are upregulated in cancer cells, with only limited expression in normal cells. For these reasons, there is interest in developing inhibitors that target these tumor-associated CA isoforms, with increased efficacy but limited nonspecific cytotoxicity. Here we present some of the biophysical, biochemical, and cell based techniques and approaches that can be used to evaluate the potency of CA targeted inhibitors and decipher the role of CAs in tumorigenesis, cancer progression, and metastatic processes...
2018: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/30009055/synthesis-anti-inflammatory-activity-and-in-silico-study-of-novel-diclofenac-and-isatin-conjugates
#6
Musab Mohamed Ibrahim, Tilal Elsaman, Mosab Yahya Al-Nour
The design, synthesis, and development of novel non-steroidal anti-inflammatory drugs (NSAIDs) with better activity and lower side effects are respectable area of research. Novel Diclofenac Schiff's bases ( M1, M2, M4, M7, and M8 ) were designed and synthesized, and their respective chemical structures were deduced using various spectral tools (IR, 1 H NMR, 13 C NMR, and MS). The compounds were synthesized via Schiff's condensation reaction and their anti-inflammatory activity was investigated applying the Carrageenan-induced paw edema model against Diclofenac as positive control...
2018: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29545955/correlation-between-virtual-screening-performance-and-binding-site-descriptors-of-protein-targets
#7
Jamal Shamsara
Rescoring is a simple approach that theoretically could improve the original docking results. In this study AutoDock Vina was used as a docked engine and three other scoring functions besides the original scoring function, Vina, as well as their combinations as consensus scoring functions were employed to explore the effect of rescoring on virtual screenings that had been done on diverse targets. Rescoring by DrugScore produces the most number of cases with significant changes in screening power. Thus, the DrugScore results were used to build a simple model based on two binding site descriptors that could predict possible improvement by DrugScore rescoring...
2018: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29484208/synthesis-characterization-and-antimicrobial-activity-of-a-novel-trisazo-dye-from-3-amino-4h-thieno-3-4-c-1-benzopyran-4-one
#8
Joseph Tsemeugne, Emmanuel Sopbué Fondjo, Jean-de-Dieu Tamokou, Taoufik Rohand, Arnaud Djintchui Ngongang, Jules Roger Kuiate, Beibam Luc Sondengam
A new trisazo dye has been synthesized by coupling the diazonium ion of 3-amino-4H thieno[3,4-c][1]benzopyran-4-one with 2- tert -butyl-4-methoxyphenol. The newly prepared trisazo dye was characterized by its physical, elemental, and spectroscopic data. 2D-NMR (COSY, HSQC, and HMBC) techniques were used to secure the structural assignments. The new trisazo dye (compound 7 ) along with precursors 3 , 4 , and 6 was screened by microdilution susceptibility assay for antibacterial and antifungal activities towards eight bacterial strains and three yeasts selected on the basis of their relevance as human pathogens...
2018: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29441207/synthesis-antimicrobial-and-computational-evaluation-of-novel-isobutylchalcones-as-antimicrobial-agents
#9
Afzal Basha Shaik, Rajendra Prasad Yejella, Shahanaaz Shaik
A series of 25 new chalcones were synthesized by Claisen-Schmidt condensation, well characterized by spectroscopic data, and evaluated for their antibacterial and antifungal activities by serial tube dilution method. Among the compounds tested, A3 and A6 containing 2,4-dichlorophenyl and 2,4-difluorophenyl moiety, respectively, were found to be the most potent in the series against both bacterial and fungal strains with a MIC value of 16  µ g/mL in each case. Further computational evaluation for antimicrobial activity was performed by atom based 3D-QSAR using PHASE™ software in order to have a correlation between the observed activities and predicted activities...
2017: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29362676/design-synthesis-and-cytotoxicity-evaluation-of-novel-griseofulvin-analogues-with-improved-water-solubility
#10
Ahmed K Hamdy, Mahmoud M Sheha, Atef A Abdel-Hafez, Samia A Shouman
Griseofulvin 1 is an important antifungal agent that has recently received attention due to its antiproliferative activity in mammalian cancer cells. Study of SAR of some griseofulvin analogues has led to the identification of 2'-benzyloxy griseofulvin 3 , a more potent analogue which retards tumor growth through inhibition of centrosomal clustering. However, similar to griseofulvin 1 , compound 3 exhibited poor aqueous solubility. In order to improve the poor water solubility, six new griseofulvin analogues 5 - 10 were synthesized and tested for their antiproliferative activity and water solubility...
2017: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29234526/usefulness-of-urea-as-a-means-of-improving-the-solubility-of-poorly-water-soluble-ascorbyl-palmitate
#11
Yutaka Inoue, Daichi Niiyama, Isamu Murata, Ikuo Kanamoto
The aim of this study was to evaluate complexes of L-ascorbyl palmitate (ASCP) and urea (UR). This evaluation involved differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), near-infrared spectroscopy (NIR), a solubility test, a 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging test, and a mushroom tyrosinase inhibition assay. Physicochemical evaluation revealed that ASCP/UR complexes form at a molar ratio of 1/12. The solubility test revealed that ASCP/UR complexes had increased solubility compared to ASCP...
2017: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29201461/fluorinated-adenosine-a-2a-receptor-antagonists-inspired-by-preladenant-as-potential-cancer-immunotherapeutics
#12
Gengyang Yuan, Tanner C Jankins, Christopher G Patrick, Phaethon Philbrook, Olivia Sears, Stephen Hatfield, Michail Sitkovsky, Neil Vasdev, Steven H Liang, Mary Jo Ondrechen, Michael P Pollastri, Graham B Jones
Antagonism of the adenosine A2A receptor on T cells blocks the hypoxia-adenosinergic pathway to promote tumor rejection. Using an in vivo immunoassay based on the Concanavalin A mouse model, a series of A2A antagonists were studied and identified preladenant as a potent lead compound for development. Molecular modeling was employed to assist drug design and subsequent synthesis of analogs and those of tozadenant, including fluorinated polyethylene glycol PEGylated derivatives. The efficacy of the analogs was evaluated using two in vitro functional bioassays, and compound 29 , a fluorinated triethylene glycol derivative of preladenant, was confirmed as a potential immunotherapeutic agent...
2017: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28656106/targeting-peroxisome-proliferator-activated-receptors-using-thiazolidinediones-strategy-for-design-of-novel-antidiabetic-drugs
#13
REVIEW
Neelaveni Thangavel, Mohammed Al Bratty, Sadique Akhtar Javed, Waquar Ahsan, Hassan A Alhazmi
Thiazolidinediones are a class of well-established antidiabetic drugs, also named as glitazones. Thiazolidinedione structure has been an important structural domain of research, involving design and development of new drugs for the treatment of type 2 diabetes. Extensive research on the mechanism of action and the structural requirements has revealed that the intended antidiabetic activity in type 2 diabetes is due to their agonistic effect on peroxisome proliferator-activated receptor (PPAR) belonging to the nuclear receptor super family...
2017: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28409029/biophysical-approaches-facilitate-computational-drug-discovery-for-atp-binding-cassette-proteins
#14
REVIEW
Steven V Molinski, Zoltán Bozóky, Surtaj H Iram, Saumel Ahmadi
Although membrane proteins represent most therapeutically relevant drug targets, the availability of atomic resolution structures for this class of proteins has been limited. Structural characterization has been hampered by the biophysical nature of these polytopic transporters, receptors, and channels, and recent innovations to in vitro techniques aim to mitigate these challenges. One such class of membrane proteins, the ATP-binding cassette (ABC) superfamily, are broadly expressed throughout the human body, required for normal physiology and disease-causing when mutated, yet lacks sufficient structural representation in the Protein Data Bank...
2017: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27127651/benzyl-1-2-4-triazoles-as-cb-1-cannabinoid-receptor-ligands-preparation-and-in-vitro-pharmacological-evaluation
#15
Laura Hernandez-Folgado, Juan Decara, Fernando Rodríguez de Fonseca, Pilar Goya, Nadine Jagerovic
In a previous study, we have identified 3-alkyl-1,5-diaryl-1H-1,2,4-triazoles to be a novel class of cannabinoid type 1 receptor (CB1R) antagonists. In order to expand the number of cannabinoid ligands with a central 1,2,4-triazole scaffold, we have synthesized a novel series of 1-benzyl-1H-1,2,4-triazoles, and some of them were evaluated by CB1R radioligand binding assays. Compound 12a showed the most interesting pharmacological properties, possessing a CB1R affinity in the nanomolar range.
2016: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27119022/ct-dna-binding-and-antibacterial-activity-of-octahedral-titanium-iv-heteroleptic-benzoylacetone-and-hydroxamic-acids-complexes
#16
Raj Kaushal, Sheetal Thakur, Kiran Nehra
Five structurally related titanium (IV) heteroleptic complexes, [TiCl2(bzac)(L(1-4))] and [TiCl3(bzac)(HL(5))]; bzac = benzoylacetonate; L(1-5) = benzohydroximate (L(1)), salicylhydroximate (L(2)), acetohydroximate (L(3)), hydroxyurea (L(4)), and N-benzoyl-N-phenyl hydroxylamine (L(5)), were used for the assessment of their antibacterial activities against ten pathogenic bacterial strains. The titanium (IV) complexes (1-5) demonstrated significant level of antibacterial properties as measured using agar well diffusion method...
2016: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27057354/in-silico-designing-and-analysis-of-inhibitors-against-target-protein-identified-through-host-pathogen-protein-interactions-in-malaria
#17
Monika Samant, Nidhi Chadha, Anjani K Tiwari, Yasha Hasija
Malaria, a life-threatening blood disease, has been a major concern in the field of healthcare. One of the severe forms of malaria is caused by the parasite Plasmodium falciparum which is initiated through protein interactions of pathogen with the host proteins. It is essential to analyse the protein-protein interactions among the host and pathogen for better understanding of the process and characterizing specific molecular mechanisms involved in pathogen persistence and survival. In this study, a complete protein-protein interaction network of human host and Plasmodium falciparum has been generated by integration of the experimental data and computationally predicting interactions using the interolog method...
2016: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27051530/new-conjugates-of-quinoxaline-as-potent-antitubercular-and-antibacterial-agents
#18
Ramalingam Peraman, Rajendran Kuppusamy, Sunil Kumar Killi, Y Padmanabha Reddy
Considering quinoxaline as a privileged structure for the design of potent intercalating agents, some new sugar conjugates of quinoxaline were synthesized and characterized by IR, (1)HNMR, (13)C NMR, and mass spectral data. In vitro testing for antitubercular and antimicrobial activities was performed against Mycobacterium tuberculosis H 37 Rv and some pathogenic bacteria. Results revealed that conjugate containing ribose moiety demonstrated the most promising activity against Mycobacteria and bacteria with minimum inhibitory concentrations (MIC) of 0...
2016: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27022484/synthesis-in-vivo-anti-inflammatory-activity-and-molecular-docking-studies-of-new-isatin-derivatives
#19
Ravi Jarapula, Kiran Gangarapu, Sarangapani Manda, Sriram Rekulapally
A novel synthesis of 2-hydroxy-N'-(2-oxoindolin-3-ylidene) benzohydrazide derivatives was synthesized by the condensation of 2-hydroxybenzohydrazide with substituted isatins. The synthesized compounds were characterized by FT-IR, (1)H-NMR, and mass spectral data. Further, the compounds were screened for in vivo anti-inflammatory activity by carrageenan induced paw edema method. The tested compounds have shown mild-to-moderate anti-inflammatory activity. The compounds VIIc and VIId exhibited 65% and 63% of paw edema reduction, respectively...
2016: International Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/26998358/design-and-microwave-assisted-synthesis-of-coumarin-derivatives-as-pde-inhibitors
#20
Mahadev N Kumbar, Ravindra R Kamble, Atulkumar A Kamble, Sujith Raj Salian, Sandhya Kumari, Ramya Nair, Guruprasad Kalthur, Satish Kumar Adiga, D Jagadeesh Prasad
Coumarins appended to benzimidazole through pyrazole are designed and synthesized using microwave irradiation. These compounds were analyzed for phosphodiesterase (PDE) inhibition indirectly by motility pattern in human spermatozoa. Some of the synthesized compounds, namely, 5d, 5e, 5f, 5g, 5h, and 5k, have exhibited potent inhibitory activity on PDE.
2016: International Journal of Medicinal Chemistry
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