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Molecular Diversity

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https://www.readbyqxmd.com/read/29138965/molecular-dynamics-and-integrated-pharmacophore-based-identification-of-dual-formula-see-text-inhibitors
#1
Maninder Kaur, Pankaj Kumar Singh, Manjinder Singh, Renu Bahadur, Om Silakari
Despite increase in the understanding of the pathogenesis of rheumatoid arthritis (RA), it remains a tough challenge. The advent of kinases involved in key intracellular pathways in pathogenesis of RA may provide a new phase of drug discovery for RA. The present study is aimed to identify dual JAK3/[Formula: see text] inhibitors by developing an optimum pharmacophore model integrating the information revealed by ligand-based pharmacophore models and structure-based pharmacophore models (SBPMs). For JAK3 inhibitors, the addition of an aromatic ring feature and for [Formula: see text] the addition of a hydrophobic feature proposed by SBPMs lead to five-point pharmacophore (i...
November 14, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/29138964/recent-trends-in-ring-opening-of-epoxides-with-sulfur-nucleophiles
#2
REVIEW
Sajjad Ahmad, Ameer Fawad Zahoor, Syed Ali Raza Naqvi, Muhammad Akash
Thiolysis of epoxides offers an efficient and simple synthetic approach to access [Formula: see text]-hydroxy sulfides which are valuable scaffold in the synthesis of various important molecules in medicinal chemistry. This review article presents a recent compilation of the synthetic approaches developed after 2000 for the thiolysis of epoxides.
November 14, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/29138963/synthesis-of-novel-tetrazole-containing-hybrid-ciprofloxacin-and-pipemidic-acid-analogues-and-preliminary-biological-evaluation-of-their-antibacterial-and-antiproliferative-activity
#3
Kommula Dileep, Sowjanya Polepalli, Nishant Jain, Sudheer Kumar Buddana, R S Prakasham, M S R Murty
A series of 1-substituted-1H-tetrazole-5-thiol building blocks were synthesized and introduced to the N-4 piperazinyl group at C-7 position of the quinolone core, and these novel compounds (5a-g and 8a-g) were screened for their antibacterial and antiproliferative activities. Bioactive assay studies manifested that most of new compounds exhibited significant antibacterial activity against the tested strains, including multi-drug-resistant MRSA in comparison with reference drugs ciprofloxacin, streptomycin B and pipemidic acid...
November 14, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/29119421/synthesis-of-novel-e-2-4-1h-1-2-4-triazol-1-yl-styryl-4-alkyl-arylmethyleneoxy-quinazoline-derivatives-as-antimicrobial-agents
#4
Lan Yang, Shijia Ge, Jian Huang, Xiaoping Bao
A series of novel (E)-2-(4-(1H-1,2,4-triazol-1-yl)styryl)-4-(alkyl/arylmethyleneoxy)quinazoline derivatives (4a-4s) were synthesized in good to excellent yields, and their structures were fully characterized by [Formula: see text] NMR, [Formula: see text] NMR, HRMS and IR spectra. The structure of compound 4b was further confirmed via single-crystal X-ray diffraction analysis. The bioassay results indicated that compounds 4s, 4q and 4n inhibit phytopathogenic bacterium Xanthomonas axonopodis pv. citri (Xac) more potently than commercial bactericide bismerthiazol...
November 8, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/29116620/microwave-assisted-synthesis-antioxidant-and-antimicrobial-evaluation-of-2-indolinone-based-bis-1-2-3-triazole-derivatives
#5
Dongamanti Ashok, Srinivas Gundu, Vikas Kumar Aamate, Mohan Gandhi Devulapally
A series of 2-indolinone-based bis-1,2,3-triazole derivatives have been synthesized in excellent yields via microwave-assisted, copper-catalyzed azide-alkyne 1,3-dipolar cycloaddition (CuAAC) reaction of O-, N-propargylated indolinone derivatives with in situ generated organic azides. The antioxidant activity of the synthesized compounds was evaluated by DPPH, NO and [Formula: see text] radical scavenging methods. Among the compounds screened for antioxidant activity, compounds 5e, 5f and 5o showed excellent radical scavenging activity more than the standard drugs ascorbic acid and BHT...
November 7, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/29058231/computational-design-of-new-protein-kinase-d-1-pkd1-inhibitors-homology-based-active-site-prediction-energy-optimized-pharmacophore-docking-and-database-screening
#6
Nalini, Navriti Chadha, Malkeet Singh Bahia, Maninder Kaur, Renu Bahadur, Om Silakari
Protein kinase D 1 (PKD1) overexpression has a well-validated role in cancer progression and its inhibitors have defined a protective role-play of PKD1 for various cancers such as prostate, pancreatic and noninvasive breast cancers, and more. Therefore, the current research was aimed at designing new PKD1 inhibitors combining different ligand- and structure-based computational drug designing methodologies. Initially, the three-dimensional structure of PKD1's active site was computationally modeled, corrected using molecular dynamic simulations and validated for docking experiments...
October 23, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/29058230/a-facile-and-regioselective-one-pot-synthesis-of-novel-pyrazolo-1-formula-see-text-5-formula-see-text-1-2-pyrrolo-3-4-b-quinoline-2-3-dicarboxylate-hybrids-via-intramolecular-wittig-reaction
#7
Tahere Hosseyni Largani, Gholamhasan Imanzadeh, Nader Noroozi Pesyan, Ertan Şahin, Amir Nasser Shamkhali, Behrouz Notash
The regioselective syntheses of novel pyrazolo[1[Formula: see text],5[Formula: see text]:1,2]pyrrolo[3,4-b]quinoline-2,3-dicarboxylates (6a-l) from pyrrolo([3,4-b]quinolin-2(3H)-yl)benzamides through an intramolecular Wittig reaction are described. This protocol takes advantages of mild conditions, simple workup and high yield which make this method attractive for the synthesis of these hybrid of pyrazolo[1[Formula: see text],5[Formula: see text]:1,2]pyrrolo[3,4-b]quinolines.
October 23, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/29058229/synthesis-of-functionalized-dispiro-indoline-3-1-formula-see-text-cyclopentane-3-formula-see-text-3-formula-see-text-indolines-via-cyclodimerization-of-3-phenacylideneoxindolines-with-benzoylhydrazides-and-arylhydrazines
#8
Ren-Yin Yang, Jing Sun, Gong Jin, Chao-Guo Yan
The triethylamine-promoted domino cyclodimerization reaction of 3-phenacylideneoxindolines with benzohydrazides in acetonitrile afforded densely substituted dispiro[indoline-3,1[Formula: see text]-cyclopentane-3[Formula: see text],3[Formula: see text]-indolines] in good yields and with high diastereoselectivity. The similar domino reaction of 3-phenacylideneoxindoles with arylhydrazines also gave corresponding dispiro[indoline-3,1[Formula: see text]-cyclopentane-3[Formula: see text],3[Formula: see text]-indolines] with hydrazinyl or arylazo groups according to the structures of arylhydrazines...
October 20, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28988386/perspectives-on-medicinal-properties-of-natural-phenolic-monoterpenoids-and-their-hybrids
#9
REVIEW
Jamatsing D Rajput, Suresh D Bagul, Umesh D Pete, Chetan M Zade, Subhash B Padhye, Ratnamala S Bendre
Carvacrol, thymol and eugenol belong to a class of naturally presenting phenols with a ten-carbon unit, which are present in essential oils of many plants. These versatile molecules are incorporated as useful ingredients in many food products and find applications in agricultural, pharmaceutical, fragrance, cosmetic, flavor and other industries. They are wide ranging of biological and pharmaceutical activities: anti-inflammatory, antimicrobial, analgesic, anticancer and antioxidant. This review summarizes pharmacological and medicinal activities of these phytochemicals and their synthetic hybrids...
October 7, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28980110/facile-eco-friendly-catalyst-free-synthesis-of-polyfunctionalized-quinoxalines
#10
Yaohong Zhang, Mengqiang Luo, Yan Li, Hai Wang, Xiaorong Ren, Chenze Qi
A novel, facile and eco-friendly synthesis of quinoxalines from [Formula: see text] and 1,2-diamines was developed. An attractive feature of this protocol is that the desired products could be generated efficiently in water and without any catalyst, which is in accordance with the aim of green chemistry. A plausible mechanism has been proposed.
October 5, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28936770/a-one-pot-synthesis-of-bis-phenylimino-thiazolidines-from-ketene-n-s-acetals-and-formula-see-text-formula-see-text-diphenyloxalimidoyl-dichloride
#11
Issa Yavari, Nooshin Zahedi, Leila Baoosi, Stavroula Skoulika
A synthesis of functionalized 4,5-bis(phenylimino)-1,3-thiazolidine-2-ylidenes via a simple reaction between ketene [Formula: see text]-acetals (derived from isothiocyanates and acetonitrile derivatives) with N,[Formula: see text]-diphenyloxalimidoyl dichloride in the presence of KOH in DMF is described. When CS[Formula: see text] was used as the heterocumulene component, the reaction led to the formation of 4,5-bis(phenylimino)-1,3-dithiolan-2-ylidene derivatives, in moderate to good yields.
September 21, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28879615/synthesis-of-novel-quinazolin-4-3h-one-derivatives-containing-the-7-oxo-1-2-4-triazolo-1-5-a-pyrimidine-moiety-as-effective-agricultural-bactericides-against-the-pathogen-xanthomonas-oryzae-pv-oryzae
#12
Huan Du, Zhijiang Fan, Lan Yang, Xiaoping Bao
A series of novel quinazolin-4-one derivatives (7a-7n) bearing the 7-oxo-1,2,4-triazolo[1,5-a]pyrimidine moiety were designed, synthesized and evaluated for their inhibition activities against phytopathogenic bacteria and fungi in vitro. All of the target compounds were fully characterized through [Formula: see text] NMR, [Formula: see text] NMR, HRMS and IR spectra. Among these compounds, the structure of compound 7e was unambiguously confirmed via single-crystal X-ray diffraction analysis. The turbidimetric assays indicated that compounds 7b, 7d, 7g, 7k and 7n exhibited much more potent inhibition activities against the pathogen Xanthomonas oryzae pv...
September 6, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28924942/exploring-the-anti-proliferative-activity-of-pelargonium-sidoides-dc-with-in-silico-target-identification-and-network-pharmacology
#13
A S P Pereira, M J Bester, Z Apostolides
Pelargonium sidoides DC (Geraniaceae) is a medicinal plant indigenous to Southern Africa that has been widely evaluated for its use in the treatment of upper respiratory tract infections. In recent studies, the anti-proliferative potential of P. sidoides was shown, and several phenolic compounds were identified as the bioactive compounds. Little, however, is known regarding their anti-proliferative protein targets. In this study, the anti-proliferative mechanisms of P. sidoides through in silico target identification and network pharmacology methodologies were evaluated...
November 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28840414/bis-spirochromanones-as-potent-inhibitors-of-mycobacterium-tuberculosis-synthesis-and-biological-evaluation
#14
Ashok Dongamanti, Vikas Kumar Aamate, Mohan Gandhi Devulapally, Srinivas Gundu, Saikrishna Balabadra, Vijjulatha Manga, Perumal Yogeeswari, Dharmarajan Sriram, Sridhar Balasubramanian
On the basis of reported antimycobacterial property of chroman-4-one pharmacophore, a series of chemically modified bis-spirochromanones were synthesized starting from 2-hydroxyacetophenone and 1,4-dioxaspiro[4.5] decan-8-one using a Kabbe condensation approach. The synthesized bis-spirochromanones were established based on their spectral data and X-ray crystal structure of 6e. All synthesized compounds were evaluated against Mycobacterium tuberculosis H37Rv (ATCC 27294) strain, finding that some products exhibited good antimycobacterial activity with minimum inhibitory concentration as low as [Formula: see text]...
November 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28836075/antitumor-evaluation-and-3d-qsar-studies-of-a-new-series-of-the-spiropyrroloquinoline-isoindolinone-aza-isoindolinone-derivatives-by-comparative-molecular-field-analysis-comfa
#15
Masoud Sadeghzadeh, Maryam Salahinejad, Nahid Zarezadeh, Mehdi Ghandi, Maryam Keshavarz Baghery
In current study, antitumor activity of two series of the newly synthesized spiropyrroloquinoline isoindolinone and spiropyrroloquinoline aza-isoindolinone scaffolds was evaluated against three human breast normal and cancer cell lines (MCF-10A, MCF-7 and SK-BR-3) and compared with cytotoxicity values of doxorubicin and colchicine as the standard drugs. It was found that several compounds were endowed with cytotoxicity in the low micromolar range. Among these two series, compounds 6i, 6j, 6k and 7l, 7m, 7n, 7o containing 3-ethyl-1H-indole moiety were found to be highly effective against both cancer cell lines ranging from [Formula: see text] to [Formula: see text] in comparison with the corresponding analogs...
November 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28831697/cheminformatic-characterization-of-natural-products-from-panama
#16
Dionisio A Olmedo, Mariana González-Medina, Mahabir P Gupta, José L Medina-Franco
In this work, we discuss the characterization and diversity analysis of 354 natural products (NPs) from Panama, systematically analyzed for the first time. The in-house database was compared to NPs from Brazil, compounds from Traditional Chinese Medicine, natural and semisynthetic collections used in high-throughput screening, and compounds from ChEMBL. An analysis of the "global diversity" was conducted using molecular properties of pharmaceutical interest, three molecular fingerprints of different design, molecular scaffolds, and molecular complexity...
November 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28828682/an-efficient-and-green-reaction-of-isatins-3-amino-1-phenyl-2-pyrazolin-5-one-3-amine-1h-pyrazole-and-formula-see-text-diketone-in-aqueous-medium
#17
Zhansheng Wang, Hui Xu, Lirong Yan, Qingyang Li, Liangce Rong
An efficient and green reaction of isatins, 3-amino-1-phenyl-2-pyrazolin-5-one (3-amine-1H-pyrazole), and [Formula: see text]-diketone in aqueous medium in the presence of [Formula: see text]-[Formula: see text] is reported, and a series of novel spirocompounds was obtained with high yields. The advantages of this reaction were simple procedure, moderate reaction conditions, and wide range of substrates. More importantly, the catalyst [Formula: see text]-[Formula: see text] could be recovered for reuse up to five times...
November 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28815411/synthesis-characterization-and-molecular-docking-studies-of-thiouracil-derivatives-as-potent-thymidylate-synthase-inhibitors-and-potential-anticancer-agents
#18
Abeer M El-Naggar, Mohsen M Abou-El-Regal, Souad A El-Metwally, Farag F Sherbiny, Ibrahim H Eissa
Thymidylate synthase (TS), one of folate-dependent enzymes, is a key and well-recognized target for anticancer agents. In this study, a series of 6-aryl-5-cyano thiouracil derivatives were designed and synthesized in accordance with essential pharmacophoric features of known TS inhibitors. Nineteen compounds were screened in vitro for their anti-proliferative activities toward HePG-2, MCF-7, HCT-116, and PC-3 cell lines. Compounds [Formula: see text], [Formula: see text], and 24 exhibited high anti-proliferative activity, comparable to that of 5-fluorouracil...
November 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28681233/effective-dabco-catalyzed-synthesis-of-new-tetrazolo-1-5-a-pyrimidine-analogs
#19
Ramin Ghorbani-Vaghei, Azadeh Shahriari, Jafar Mahmoodi, Yaser Maghbooli
In this study, an efficient multicomponent one-pot route is described for the DABCO-catalyzed synthesis of tetrazolo[1,5-a]pyrimidines. This synthesis strategy is based on the reaction of malononitrile and aldehydes with 5-aminotetrazole monohydrate using 1,4-diazabicyclo[2.2.2]octane (DABCO) in i-PrOH under reflux conditions. This protocol is a simple, green, and low-cost technique to prepare new compounds with potential medicinal properties.
November 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28653129/cu-ii-complex-of-pyridine-based-polydentate-as-a-novel-efficient-and-highly-reusable-catalyst-in-c-n-bond-forming-reaction
#20
Hashem Sharghi, Saeideh Sepehri, Mahdi Aberi
In this paper, a highly reusable copper(II) complex of pyridine-based polydentate is able to efficiently catalyze a C-N bond-forming reaction under mild conditions. A variety of N-heterocyclic and amine compounds arylated with different aryl iodides, bromides, and chlorides produced N-substituted compounds in good to excellent yields. This methodology can be also used for the arylation of N-unsubstituted compounds using arylboronic acids under solvent-free conditions. All reactions are performed in short times under air, and the catalyst can be reused up to seven times...
November 2017: Molecular Diversity
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