abstract：:Inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) has turned out an innovative approach for cancer therapy due to its involvement in DNA repair pathways. Although several potent PARP-1 inhibitors have been identified, they exhibit high toxicity, resistivity and diverse pharmacological profile in clinical trials, wh...

journal_title：Computational biology and chemistry

authors： Kumar C,P T V L,Arunachalam A

更新日期：2019-06-01 00:00:00

abstract：:In this study, we develop a program that allows us to reveal DNA receptors, i.e. nucleotide sequences that may form more than one non-canonical structure. The data obtained may be analysed either experimentally or using DNA banks, and refers to the coding, non-coding or promotor region of the gene. These results provi...

journal_title：Computational biology and chemistry

authors： Yurushkin MV,Gervich LR,Bachurin SS,Kletskii ME

更新日期：2019-06-01 00:00:00

abstract：:In this study, the structural and antioxidant behavior of the three lichen-derived natural compounds such as atranorin (AT), evernic acid (EV) and diffractaic acid (DF) has been investigated in the gas and water phase using both B3LYP and M06-2X functional level of density functional theory (DFT) with two different ba...

journal_title：Computational biology and chemistry

authors： Shameera Ahamed TK,Rajan VK,Sabira K,Muraleedharan K

更新日期：2019-06-01 00:00:00

abstract：:Monoamine oxidase (MAO) enzymes are one of the most promising targets for the treatment of neurological disorders. A series of phenylisoxazole carbohydrazides was designed, synthesized and screened for both MAO-A and MAO-B inhibition using Amplex Red assays. None of the compounds inhibited the MAO-A activity while mos...

journal_title：Computational biology and chemistry

authors： Agrawal N,Mishra P

更新日期：2019-04-01 00:00:00

abstract：:Recent studies reported the involvement of JAK2/STAT3 pathway in various solid tumours including breast, ovarian, prostate and lung cancers. Clinical literature also reported the lowered burden in breast and ovarian cancers by targeting JAK2 pathway. In this study, a series of novel 2,4-disubstituted quinazolines (2a-...

journal_title：Computational biology and chemistry

authors： Jyothi Buggana S,Paturi MC,Perka H,Gade DR,Vvs RP

更新日期：2019-04-01 00:00:00

abstract：:Diabetes mellitus is clinically characterized by hyperglycemia. Though many studies have been done to understand the mechanism of Type 2 Diabetes (T2D), however, the complete network of diabetes and its associated disorders through polygenic involvement is still under debate. The present study designed to re-analyze p...

journal_title：Computational biology and chemistry

authors： Gupta MK,Vadde R

更新日期：2019-04-01 00:00:00

abstract：AIM:An integrated protocol of virtual screening involving molecular docking, pharmacophore probing, and simulations was established to identify small novel molecules targeting crucial residues involved in the variant apoE ε4 to mimic its behavior as apoE2 thereby eliminating the amyloid plaque accumulation and facilita...

journal_title：Computational biology and chemistry

authors： Johari S,Sharma A,Sinha S,Das A

更新日期：2019-04-01 00:00:00

abstract：:Thirty-two novel urea/thiourea compounds as potential kinase inhibitor were designed, synthesized and evaluated for their cytotoxic activity on breast (MCF7), colon (HCT116) and liver (Huh7) cancer cell lines. Compounds 10, 19 and 30 possessing anticancer activity with IC50 values of 0.9, 0.8 and 1.6μM respectively on...

journal_title：Computational biology and chemistry

authors： Türe A,Kahraman DC,Cetin-Atalay R,Helvacıoğlu S,Charehsaz M,Küçükgüzel İ

更新日期：2019-02-01 00:00:00

abstract：:Casiopeinas are a group of copper-based compounds designed to be used as less toxic, more efficient chemotherapeutic agents. In this study, we analyzed the in vitro effects of Casiopeina II-gly on the expression of canonical biological pathways. Using microarray data from HeLa cell lines treated with Casiopeina II-gly...

journal_title：Computational biology and chemistry

authors： de Anda-Jáuregui G,Espinal-Enríquez J,Hur J,Alcalá-Corona SA,Ruiz-Azuara L,Hernández-Lemus E

更新日期：2019-02-01 00:00:00

abstract：:Anethum sowa L. has been used as a spice herb in the Asian and European culinary systems to add flavour and taste. The studied plant has diverse folkloric medicinal value. Present study was designed to isolate phytochemicals from the hexane, chloroform and ethyl acetate extracts of the roots by various chromatographic...

journal_title：Computational biology and chemistry

authors： Saleh-E-In MM,Roy A,Al-Mansur MA,Mahmood Hasan C,Rahim MM,Sultana N,Ahmed S,Islam MR,van Staden J

更新日期：2019-02-01 00:00:00

abstract：:Using wavelet packet decomposition, the energy coefficients in the fifth level of viral protein sequences were achieved to predict interspecies transmission. Since avian-origin influenza viruses could have high sequence similarities with human-origin avian influenza virus and could have the phenotype of interspecies t...

journal_title：Computational biology and chemistry

authors： Qiang X,Kou Z

更新日期：2019-02-01 00:00:00

abstract：:The plant-specific TCP transcription factors, which play critical roles in diverse aspects of biological processes, have been identified and analyzed in various plant species. However, no systematical study of TCP family genes in potato (Solanum tuberosum L.) has been undertaken. In this study, a total of 31 non-redun...

journal_title：Computational biology and chemistry

authors： Wang Y,Zhang N,Li T,Yang J,Zhu X,Fang C,Li S,Si H

更新日期：2019-02-01 00:00:00

abstract：:Phthalocyanines are considered as good DNA binders, which makes them promising anti-tumor drug leads. The purpose of this study is to investigate the interactions between DNA and quaternary metallophthalocyanine derivatives (Q-MPc) possessing varying metals (M = Zn, Ni, Cu, Fe, Mg and Ca) by molecular docking since th...

journal_title：Computational biology and chemistry

authors： Ozalp L,Sağ Erdem S,Yüce-Dursun B,Mutlu Ö,Özbil M

更新日期：2018-12-01 00:00:00

abstract：:Developments of novel inhibitors to prevent the function of 5-lipoxygenase (5-LOX) proteins that are responsible for a variety of inflammatory and allergic disease are a major challenge in the scientific community. In this study, robust QSAR classification models for predicting 5-LOX activity were developed using mach...

journal_title：Computational biology and chemistry

authors： Shameera Ahamed TK,Rajan VK,Sabira K,Muraleedharan K

更新日期：2018-12-01 00:00:00

abstract：:The NS2B-NS3 protease is essential for the replication process of Dengue Virus, which make it an attractive target for anti-virus drugs. Since a considerable number of NS2B-NS3 protease inhibitors have been reported so far, it is significant for the discovery of more effective antivirus compounds with the essential st...

journal_title：Computational biology and chemistry

authors： Chen J,Jiang H,Li F,Hu B,Wang Y,Wang M,Wang J,Cheng M

更新日期：2018-12-01 00:00:00

abstract：:Cell type identification from an unknown sample can often be done by comparing its gene expression profile against a gene expression database containing profiles of a large number of cell-types. This type of compendium-based cell-type identification strategy is particularly successful for human and mouse samples becau...

journal_title：Computational biology and chemistry

authors： Kabir MH,Djordjevic D,O'Connor MD,Ho JWK

更新日期：2018-12-01 00:00:00

abstract：:Bacterial type II secretion system has now become an attractive target for antivirulence drug development. The aim of the present study was to characterize the binding site of the type II secretion system traffic ATPase GspER of Pseudomonas aeruginosa, and identify potent inhibitors using extensive computational and v...

journal_title：Computational biology and chemistry

authors： Arifuzzaman M,Mitra S,Jahan SI,Jakaria M,Abeda T,Absar N,Dash R

更新日期：2018-10-01 00:00:00

abstract：:Receptor Tyrosine Kinase inhibitors are the most popular anti-cancer drug types. But the resistance is the major challenge. Our study on the network with 1334 proteins and their 2623 interactions which retrieved from 52 RTKs indicated that most RTKs proteins were the key controllers of the protein-protein network. Dir...

journal_title：Computational biology and chemistry

authors： Tian Y,Ma Y,Wu S,Zhang T,Li Z,Wang G,Zhang J

更新日期：2018-10-01 00:00:00

abstract：:Germline stem cells (GSCs) are known to transmit genetic information from parents to offspring. These GSCs can undergo reprogramming to transform themselves into pluripotent stem cells, called as Multipotent adult Germline stem cells (maGSCs). The mechanism of the reprogramming of GSCs to maGSCs is elusive. To investi...

journal_title：Computational biology and chemistry

authors： Guttula PK,Agarwal A,Maharana U,Gupta MK

更新日期：2018-10-01 00:00:00

abstract：:A computational inestigation on the difference in colors of two plants 'Peony' and 'Morning glory' by the same pigment 'Peonidin' has been performed by means of absorption characteristics. Peonidin imparts purple color to the flowers in Peony and blue to that in Morning glory. TDDFT tool in Gaussian 09 software packag...

journal_title：Computational biology and chemistry

authors： Rajan VK,T K SA,C K H,Muraleedharan K

更新日期：2018-10-01 00:00:00

abstract：:Janus kinase 1 and 3 are non-receptor protein tyrosine kinases, involved in the regulation of various cytokines implicated in the pathogenesis of autoimmune and inflammatory disease conditions. Thus, they serve as therapeutic targets for the designing of multi-targeted agents for the treatment of inflammatory-mediated...

journal_title：Computational biology and chemistry

authors： Jasuja H,Chadha N,Singh PK,Kaur M,Bahia MS,Silakari O

更新日期：2018-10-01 00:00:00

abstract：:Human histone deacetylase 6 (HDAC6) has been shown to play a major role in oncogenic cell transformation via deacetylation of α-tubulin, making it a viable target of anticancer drug design and development. The crystal structure of HDAC6 catalytic domain 2 has been recently made available, providing avenues for structu...

journal_title：Computational biology and chemistry

authors： Uba AI,Yelekçi K

更新日期：2018-08-01 00:00:00

abstract：:Blood-feeding animals are known for their ability to produce bioactive compounds to impair haemostasis and suppress pain perception in the host. These compounds are extremely appealing for pharmacological development since they are generally very effective and specific for their molecular target. A preliminary RNA-Seq...

journal_title：Computational biology and chemistry

authors： Modica MV,Reinoso Sánchez J,Pasquadibisceglie A,Oliverio M,Mariottini P,Cervelli M

更新日期：2018-08-01 00:00:00

abstract：:Up to this date, there has been an ongoing debate about the mode of action of general anesthetics, which have postulated many biological sites as targets for their action. However, postoperative nausea and vomiting are common problems in which inhalational agents may have a role in their development. When a mode of ac...

journal_title：Computational biology and chemistry

authors： Golubović M,Lazarević M,Zlatanović D,Krtinić D,Stoičkov V,Mladenović B,Milić DJ,Sokolović D,Veselinović AM

更新日期：2018-08-01 00:00:00

abstract：:Pseudomonas aeruginosa is an opportunistic gram-negative bacterium that has the capability to acquire resistance under hostile conditions and become a threat worldwide. It is involved in nosocomial infections. In the current study, potential novel drug targets against P. aeruginosa have been identified using core prot...

journal_title：Computational biology and chemistry

authors： Uddin R,Jamil F

更新日期：2018-06-01 00:00:00

abstract：:2-phenyl-benzotriazole xenobiotic compounds (PBTA-4, PBTA-6, PBTA-7 and PBTA-8) that were previously isolated and identified in waters of the Yodo river, in Japan (Nukaya et al., 2001; Ohe et al., 2004; Watanabe et al., 2001) were characterized as powerful pro-mutagens. In order to predict the activation mechanism of ...

journal_title：Computational biology and chemistry

authors： Mena-Ulecia K,MacLeod-Carey D

更新日期：2018-06-01 00:00:00

abstract：:Methylenetetrahydrofolate reductase (MTHFR) is a key enzyme involved in folate metabolism and plays a central role in DNA methylation and biosynthesis. MTHFR mutations may alter the cellular folate supply which in turn affects nucleic acid synthesis, DNA methylation and chromosomal damage. The identification of number...

journal_title：Computational biology and chemistry

authors： Desai M,Chauhan JB

更新日期：2018-06-01 00:00:00

abstract：:DNA interacts with small molecules, from water to endogenous reactive oxygen and nitrogen species, environmental mutagens and carcinogens, and pharmaceutical anticancer molecules. Understanding and predicting the physical interactions of small molecules with DNA via docking is key not only for the comprehension of mol...

journal_title：Computational biology and chemistry

authors： McElfresh GW,Deligkaris C

更新日期：2018-06-01 00:00:00

abstract：:Zinc fingers are small protein domains in which zinc plays a structural role, contributing to the stability of the zinc-peptide complex. Zinc fingers are structurally diverse and are present in proteins that perform a broad range of functions in various cellular processes, such as replication and repair, transcription...

journal_title：Computational biology and chemistry

authors： Nedjoua D,Krallafa AM

更新日期：2018-06-01 00:00:00

abstract：:Proteins physically interact with each other and form protein complexes to perform their biological functions. The prediction of protein complexes from protein-protein interaction (PPI) network is usually difficult when the complexes are overlapping with each other in a dense region of the network. To address the prob...

journal_title：Computational biology and chemistry

authors： Pyrogova I,Wong L

更新日期：2018-06-01 00:00:00

abstract：:Splice site recognition is among the most significant and challenging tasks in bioinformatics due to its key role in gene annotation. Effective prediction of splice site requires nucleotide encoding methods that reveal the characteristics of DNA sequences to provide appropriate features to serve as input of machine le...

journal_title：Computational biology and chemistry

authors： Pashaei E,Aydin N

更新日期：2018-04-01 00:00:00

abstract：:Glucokinase (GK) is the main enzyme which controls the blood glucose levels in a safe and narrow physiological range in humans. GK activators are the novel type of therapeutic agents which act on GK enzyme and show their anti-diabetic potential. The present work was planned to synthesize and evaluate the antidiabetic ...

journal_title：Computational biology and chemistry

authors： Charaya N,Pandita D,Grewal AS,Lather V

更新日期：2018-04-01 00:00:00

abstract：:In this paper, a method for single individual haplotype (SIH) reconstruction using Asexual reproduction optimization (ARO) is proposed. Haplotypes, as a set of genetic variations in each chromosome, contain vital information such as the relationship between human genome and diseases. Finding haplotypes in diploid orga...

journal_title：Computational biology and chemistry

authors： Olyaee MH,Khanteymoori A

更新日期：2018-02-01 00:00:00

abstract：:Previous joint experimental and theoretical work demonstrates that typically soluble peptides will be rendered insoluble in the presence of saturated sodium ions in aqueous solution due to disruption of cation-π interactions between Trp and Lys. The present work utilizes quantum chemical methods including density func...

journal_title：Computational biology and chemistry

authors： Scherer SL,Stewart AL,Fortenberry RC

更新日期：2018-02-01 00:00:00

abstract：:The electrostatic (ES) energy of each residue was for the first time quantitatively evaluated in a flavin mononucleotide binding protein (FBP). A residue electrostatic energy (RES) was obtained as the sum of the ES energies between atoms in each residue and all other atoms in the FBP dimer using atomic coordinates obt...

journal_title：Computational biology and chemistry

authors： Nunthaboot N,Nueangaudom A,Lugsanangarm K,Pianwanit S,Kokpol S,Tanaka F

更新日期：2018-02-01 00:00:00

abstract：:The QSAR models for a set of pyrazolo[4,3-e][1,2,4]triazines incorporating benzenesulfonamide moiety combined directly with the heterocyclic ring or by NH linkage were generated. The inhibitory potency of compounds against human carbonic anhydrase isoforms IX and XII and antiproliferative activity against human MCF-7 ...

journal_title：Computational biology and chemistry

authors： Matysiak J,Skrzypek A,Tarasiuk P,Mojzych M

更新日期：2017-12-01 00:00:00

abstract：:Although thousands of microRNAs (miRNAs) have been identified in recent experimental efforts, it remains a challenge to explore their specific biological functions through molecular biological experiments. Since those members from same family share same or similar biological functions, classifying new miRNAs into thei...

journal_title：Computational biology and chemistry

authors： Ding T,Xu J,Sun M,Zhu S,Gao J

更新日期：2017-12-01 00:00:00

abstract：:Zika virus (ZIKV) infection has been associated with Guillain-Barre syndrome in adults and microcephaly in infants. The existence of insufficient structural data in most of the protein databases hinders the synthesis of anti-ZIKV pharmaceutics. In this work, we attempted to model the catalytic domain of the ZIKV RNA p...

journal_title：Computational biology and chemistry

authors： Singh A,Jana NK

更新日期：2017-12-01 00:00:00

abstract：:rlying biology of differentially expressed genes and proteins. Although various approaches have been proposed to identify cancer-related pathways, most of them only partially consider the influence of those differentially expressed genes, such as the gene numbers, their perturbation in the signaling transduction, and ...

journal_title：Computational biology and chemistry

authors： Fang H,Li X,Zan X,Shen L,Ma R,Liu W

更新日期：2017-12-01 00:00:00

abstract：:The identification of isatin sulfonamide as a potent small molecule inhibitor of caspase-3 had fuelled the synthesis and characterization of the numerous sulfonamide class of inhibitors to optimize for potency. Recent works that relied on the ligand-based approaches have successfully shown the regions of optimizations...

journal_title：Computational biology and chemistry

authors： Kumar SP,Patel CN,Jha PC,Pandya HA

更新日期：2017-12-01 00:00:00