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Medicinal Chemistry

Ralph C Gomes, Renata P Sakata, Wanda P Almeida, Fernando Coelho
The potential of inhibition of a set of some spirocyclohexadienones, readily synthesized in two steps and good overall yield from Morita-Baylis-Hillman adducts, was evaluated in vitro against acetylcholinesterase. We found that eight of them are able to inhibit the acetylcholinesterase activity, with IC50 values ranging from 0.12 to 12.67 μM. Molecular docking study indicated that the spirocyclohexadienone, 9e (IC50 = 0.12 μM), a mixed-type AChE inhibitor, showed a good interaction at active site of the enzyme, including the cationic (CAS) and the peripheral site (PAS)...
November 8, 2018: Medicinal Chemistry
Wei-Yuan Yuan, Xue Chen, Ning-Ning Liu, Yi-Ning Wen, Bei Yang, Graciela Andrei, Robert Snoeck, Yu-Hong Xiang, Yong-Wei Wu, Zhen Jiang, Dominique Schols, Zhuo-Yong Zhang, Qin-Pei Wu
BACKGROUND: Clinical drugs for herpesvirus exhibit high toxicity and suffer from significant drug-resistantance. The development of new, effective, and safe anti-herpesvirus agents with different mechanisms of action is greatly required. OBJECTIVE: Novel inhibitors against herpesvirus with different mechanisms of action from that of clinical drugs. METHODS: A series of novel 5-(benzylamino)-1H-1,2,3-triazole-4-carboxamides were efficiently synthesized and EC50 values against human cytomegalovirus (HCMV), varicella-zoster virus (VZV) and herpes simplex virus (HSV) were evaluated in vitro...
November 8, 2018: Medicinal Chemistry
Mohamed F Zayed, Sabrin R M Ibrahim, El-Sayed E Habib, Memy H Hassan, Sahar Ahmed, Heba S Rateb
BACKGROUND: Quinazolines and quinazolinones derivatives are well known for their important range of therapeutic activities. OBJECTIVE: Synthesis of some derivatives of substituted fluoroquinazolinones based on structure-based design and evaluation of their antibacterial, antifungal, and anti-biofilm activities. METHOD: Compounds were chemically synthesized by conventional methods. Structures were established on the basis of spectral and elemental analyses...
November 8, 2018: Medicinal Chemistry
Samar Said Fatahala, Shahira Nofal, Eman Mahmoud, Rania Helmy Abd El-Hameed
• Background: Pyrroles and fused pyrroles are of great interest as biologically active compounds, among these activities; antidepressant activity is of special concern. OBJECTIVE: Synthesis of a series of pyrrolopyrazoles and their pyrimidine derivatives and their characterization using spectral data to be monitored for antidepressant activity using behavioral techniques. METHOD: A control group provided by the vehicle i.p., positive control group received fluoxetine as standard and all other groups were administered the tested compounds...
November 7, 2018: Medicinal Chemistry
Natalya Agafonova, Evgeny Shchegolkov, Yanina Burgart, Victor Saloutin, Alexandra Trefilova, Galina Triandafilova, Sergey Solodnikov, Vera Maslova, Sophia Borisevich, Olga Krasnykh, Sergey Khursan
BACKGROUND: Formally belonging to the non-steroidal anti-inflammatory drug class pyrazolones have long been used in medical practices. OBJECTIVE: Our goal is to synthesize N-methylated 1-aryl-3-polyfluoroalkylpyrazolones as fluorinated analogs of antipyrine, their isomeric O-methylated derivatives resembling celecoxib structure and evaluate biological activities of obtained compounds. METHODS: In vitro (permeability) and in vivo (anti-inflammatory and analgesic activities, acute toxicity, hyperalgesia, antipyretic activity, "open field" test) experiments...
November 6, 2018: Medicinal Chemistry
Adnan Badran, Atia-Tul-Wahab, Sharmeen Fayyaz, Elias Baydoun, M Iqbal Choudhary
BACKGROUND: Breast cancer is the most prevalent cancer type in women globally. It is characterized by distinct subtypes depending on different gene expression pattern. Oncogene HER2 is expressed on the surface of cell, and is responsible for cell growth regulation. Increase in HER2 receptor protein due to gene amplification, results in aggressive growth, and high metastasis in cancer cells. METHOD: The current study evaluates and compares the anti-breast cancer effect of commercially available compounds against HER2 overexpressing BT-474, and estrogen and HER2 negative MDA-MB-231 breast cancer cell lines...
November 6, 2018: Medicinal Chemistry
Sanjay Kumar, Shiv Gupta, Shraddha Gaikwad, Leila Fotooh Abadi, Late Kamlesh Kumar Bhutani, Smita Kulkarni, Inder Pal Singh
BACKGROUND: Natural products have shown potent anti-HIV activity, but some of these also possess toxicity. The pharmacophoric fragments of these natural products have scope of combination with other pharmacophoric fragment and derivatization to reduce toxicity and increase the potency. Combination of natural product fragments from different classes of anti-HIV compounds may lead to a new class of potent anti-HIV agents. OBJECTIVE: Design, in silico prediction of drug-likeness, ADMET properties and synthesis of pyrazol-pyridones...
November 6, 2018: Medicinal Chemistry
Shi-Chao He, Hui-Zhen Zhang, Hai-Juan Zhang, Qing Sun, Cheng-He Zhou
OBJECTIVE: Due to incidence of resistance, a series of sulfonamide-derived 1,2,4-triazoles were synthesized and evaluated. RESULTS: In vitro antimicrobial evaluation found that 2-chlorobenzyl sulfonamide 1,2,4-triazole 7c exhibited excellent antibacterial activities against MRSA, B. subtilis, B. typhi and E. coli with MIC values of 0.020.16 μmol/mL, which were comparable or even better than Chloromycin. The preliminary mechanism suggested that compound 7c could effectively bind with DNA, and also it could bind with human microsomal heme through hydrogen bonds in molecular docking...
November 6, 2018: Medicinal Chemistry
Mauricio M Victor, Ravir R Farias, Danielle L da Silva, Paulo Henrique Fonseca do Carmo, Maria A de Resende-Stoianoff, Claudio Viegas, Patricia F Espurie, Marcos J Marquese
BACKGROUND: The trypanosomatids, such as the protozoan Leishmania spp., have a demand by ergosterol, which is not present in the membrane from mammal cells. The suppression of the synthesis of ergosterol would be a new target of compounds with leishmanicidal activity, and bistriazole has showed trypanocidal activity by this mechanism. The incidence of fungal infections has increased at an alarming rate over the last decades. This is related both to the growing population of immune-compromised individuals and to the emergence of strains that are resistant to available antifungals...
October 24, 2018: Medicinal Chemistry
Abdo A Elfiky
BACKGROUND: IDX-184 is a guanosine derivative having a potent inhibitory performance against HCV NS5b polymerase. OBJECTIVE: to test three different groups of 2'C - modified analogues of guanosine nucleotide against HCV polymerase. METHOD: Using combined Quantitative Structure-Activity Relationships (QSAR) and molecular docking, the suggested compounds are studied. RESULTS: Examining the docked structures of the compounds with experimentally solved NS5b structure (PDB ID: 2XI3) revealed that most of the compounds have the same mode of interaction as that of guanosine nucleotide and hence, NS5b inhibition is possible...
October 15, 2018: Medicinal Chemistry
Ebrahim Saeedian Moghadam, Farhad Saravani, Seyednasser Ostad, Shohreh Tavajohi, Morteza Pirali Hamedani, Mohsen Amini
BACKGROUND: cancer is an important cause of human death worldwide. During last decades many anticancer agents with anti-tubulin mechanism have been synthesized or extracted from nature and some of them also entered to clinical use. Indibulin is one of the most potent tubulin polymerization inhibitor with minimal peripheral neuropathy which is a big problem by some of antimitotic agents such as taxanes and vinka alkaloids. With respect to this giant benefit, here in we decided to design and synthesis novel indibulin related compounds and investigate their anticancer activity against HT-29, Caco-2 and T47-D cancerous cell lines as well as NIH-T3T as normal cell line...
October 15, 2018: Medicinal Chemistry
Monika Gensicka-Kowalewska, Mirosława Cichorek, Anna Ronowska, Milena Deptuła, Ilona Klejbor, Krystyna Dzierzbicka
BACKGROUND: The lack of efficacious therapy for advanced melanoma and neuroblastoma makes new approaches necessary. Therefore, many scientists seek new, more effective, more selective and less toxic anticancer drugs. OBJECTIVE: We propose the synthesis of the new functionalized analogs of 1-nitroacridine/4-nitroacridone connected to tuftsin/retro-tuftsin derivatives as potential anticancer agents. METHOD: Acridine and acridone analogues were prepared by Ullmann condensation and then cyclization reaction...
October 15, 2018: Medicinal Chemistry
Rakesh Kumar, Ritika Sharma, Inder Kumar, Pooja Upadhyay, Ankit Kumar Dhiman, Rohit Kumar, Rakesh Kumar, Rituraj Purohit, Dinkar Sahal, Upendra Sharma
BACKGROUND: Malaria remains a common life-threatening infectious disease across the globe due to the development of resistance by Plasmodium parasite against most antimalarial drugs. The situation demands new and effective drug candidates against Plasmodium. OBJECTIVES: The objective of this study is to design, synthesize and test novel quinoline based molecules against the malaria parasite. METHOD: C-2 and C-8 modified quinoline analogs obtained via C-H bond functionalization approach were synthesized and evaluated for inhibition of growth of P...
October 15, 2018: Medicinal Chemistry
He-Min Li, Ting Gu, Wen-Yu Wu, Shao-Peng Yu, Tian-Yuan Fan, Yue Zhong, Nian-Guang Li
BACKGROUND: Exogenous antioxidants are considered as a promising therapeutic approach to treat neurodegenerative diseases, since they could prevent and/or minimize the neuronal damage by oxidation. OBJECTIVE: Three series of lipophilic compounds structurally based on scutellarein (2), which is one metabolite of scutellarin (1) in vivo, have been designed and synthesized. METHOD: Their antioxidant activity was evaluated by detecting the 2-thiobarbituric acid reactive substance (TBARS) produced in the ferrous salt/ascorbate induced autoxidation of lipids, which were present in microsomal membranes of rat hepatocytes...
October 15, 2018: Medicinal Chemistry
Swagatika Das, H Inci Gul, Umashankar Das, Jan Balzarini, Stephen G Dimmock, Jonathan R Dimmock
BACKGROUND: Cancer continues to be the major health burden worldwide. There is an urgent need for the development of novel antineoplastic compounds to treat this devastating condition. Various alkylating anticancer drugs have been employed in the clinic for treating cancers. Unsaturated conjugated ketones are a group of alkylators which are of significant interest as potent antineoplastic agents. OBJECTIVE: The goal of this study is to discover unsaturated conjugated ketones which are novel potent cytotoxins displaying growth-inhibitory properties towards neoplasms and also to serve as cytotoxic warheads in drug development...
October 15, 2018: Medicinal Chemistry
Patrick Hochegger, Johanna Faist, Werner Seebacher, Robert Saf, Pascal Maser, Marcel Kaiser, Robert Weis
BACKGROUND: Human African Trypanosomiasis (HAT, sleeping sickness) and Malaria both are insect vectored tropical diseases. Only a couple of drugs is able to cure HAT, but all of them are toxic, prone to resistance and require parenteral administration. Malaria is responsible for high morbidity and mortality in humans. It is one of the global killers of children. Wide-spread drug resistance against traditional therapeutics which were once highly effective makes them almost useless. Therefore new drugs against both diseases are urgently needed...
October 15, 2018: Medicinal Chemistry
Saghir Abbas, Sumera Zaib, Shafiq Ur Rahman, Saqib Ali, Shahid Hameed, Muhammad Nawaz Tahir, Khurram Shahzad Munawar, Farzana Shaheen, Syed Mustansar Abbas, Jamshed Iqbal
BACKGROUND: The over-expression of the carbonic anhydrases results in some specific carcinomas including pancreatic, gastric and brain tumor. Tumors are distinguished under hypoxic conditions and various investigations are being carried out to target the known hypoxic areas of the tumors to increase the sensitivity towards standard therapeutic treatment. OBJECTIVE: Herein, we have designed and synthesized some biologically important esters, hydrazides, thiocarbamates, 1,2,4-triazole-3-thiones and Schiff bases...
October 12, 2018: Medicinal Chemistry
Fatma Boukattaya, Amal Daoud, Fabien Boeda, Morwenna S M Pearson-Long, Neji Gharsallah, Adel Kadri, Philippe Bertus, Houcine Ammar
BACKGROUND: 2-Aminochromene derivatives display important pharmacological properties, including mainly antibiotic and anticancer activities. OBJECTIVE: The study aims to synthesize new chromene derivatives via a new approach using Grignard reagents, for the evaluation of their antibiotic and antifungal properties. METHOD: A series of novel 3-cyano-4-aminochromene derivatives bearing alkyl substituents at the 4-position was prepared for biological evaluation...
October 9, 2018: Medicinal Chemistry
Ana P Bettencourt, Marian Castro, Joao P Silva, Francisco Fernandes, Olga P Coutinho, Maria J Sousa, M Fernanda Proenca, Filipe M Areias
BACKGROUND: Previous publications show that the addition of a phenolic antioxidant to an antifungal agent, considerably enhances the antifungal activity. OBJECTIVE: Synthesis of novel compounds combining phenolic units with linear or cyclic nitrogen-containing organic molecules with antioxidant/antifungal activity using methodologies previously developed in the group. METHODS: Several N-[1,2-dicyano-2-(arylidenamino)vinyl]-O-alkylformamidoximes 3 were synthesized and cyclized to 4,5-dicyano-N-(N´-alcoxyformimidoyl)-2-arylimidazoles 4 upon reflux in DMF, in the presence of manganese dioxide or to 6-cyano-8-arylpurines 5 when the reagent was refluxed in acetonitrile with an excess of triethylamine...
October 5, 2018: Medicinal Chemistry
Mariela Bollini, Ana Maria Bruno, Maria Eugenia Nino, Juan Jose Casal, Leandro Daniel Sasiambarrena, Damian Ariel Gonzalez Valdez, Leandro Battini, Vanesa Rocio Puente, Maria Elisa Lombardo
BACKGROUND: Chagas disease affects about 7 million people worldwide. Only two drugs are currently available for the treatment for this parasite disease, namely, benznidazol (Bzn) and nifurtimox (Nfx). Both drugs have limited curative power in the chronic phase of the disease. Therefore, continuous research is an urgent need so as to discover novel therapeutic alternatives. OBJECTIVE: The development of safer and more efficient therapeutic anti-T. cruzi drugs continues to be a major goal in trypanocidal chemotherapy...
October 5, 2018: Medicinal Chemistry
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