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  • Open Access

    ARTICLE

    Genome-wide identification and in silico gene expression analysis of the related to ABI3/VP1 (RAV) transcription factor family in barley (Hordeum vulgare L.)

    CÜNEYT UÇARLI*

    BIOCELL, Vol.45, No.6, pp. 1673-1685, 2021, DOI:10.32604/biocell.2021.016316 - 01 September 2021

    Abstract RAV (Related to ABI3/VP1) transcription factors are unique members of the AP2-ERF superfamily with AP2 and B3 domains and play important roles in the regulation of seed germination, plant growth, and stress response. In the study, 7 RAV genes, named HvRAVs, were identified in barley based on the available genome sequences. While five of the seven HvRAVs were located on chromosome 3, HvRAV5 and HvRAV7 were located on chromosome 1 and 4, respectively. Six of the predicted HvRAVs were intron-less, except HvRAV2, which had one intron. HvRAV proteins have shown basic, instable, and hydrophilic properties. The AP2 domain specific… More >

  • Open Access

    ARTICLE

    In Silico Disulfide Bond Engineering to Improve Human LEPTIN Stability

    Bahram Barati1, Fatemeh Fazeli Zafar1, Shuanhu Hu1, Najmeh Fani2, Sajjad Eshtiaghi3, Shuang Wang1,*

    Journal of Renewable Materials, Vol.9, No.11, pp. 1843-1857, 2021, DOI:10.32604/jrm.2021.016301 - 04 June 2021

    Abstract Enhancing the stability of biomolecules is one of the hot topics in industry. In this study, we enhanced the stability of an important protein called LEPTIN. LEPTIN is a hormone secreted by fat cells playing an essential role in body weight and composition, and its deficiency can result in several disorders. The treatment of related LEPTIN dysfunctions is often available in the form of injection. To decrease the cost and the frequency of its applications can be achieved by increasing its lifetime through engineering LEPTIN. In this study, to engineer LEPTIN, we have introduced disulfide… More > Graphic Abstract

    <i>In Silico</i> Disulfide Bond Engineering to Improve Human LEPTIN Stability

  • Open Access

    ARTICLE

    In silico assessment of human health risks caused by cyanotoxins from cyanobacteria

    JIA-FONG HONG1, BAGHDAD OUDDANE2, JIANG-SHIOU HWANG3,4,5, HANS-UWE DAHMS1,6,7,*

    BIOCELL, Vol.45, No.1, pp. 65-77, 2021, DOI:10.32604/biocell.2021.014154 - 26 January 2021

    Abstract Harmful algal blooms (HABs) that are formed by cyanobacteria have become a serious issue worldwide in recent years. Cyanobacteria can release a type of secondary metabolites called cyanotoxins into aquatic systems which may indirectly or directly provide health risks to the environment and humans. Cyanotoxins provide some of the most powerful natural poisons including potent neurotoxins, hepatotoxins, cytotoxins, and endotoxins that may result in environmental health risks, and long-term morbidity and mortality to animals and humans. In this research, we used the chemcomputational tool Molinspiration for molecular property predictions, Pred-hERG 4.2 web software for cardiac… More >

  • Open Access

    ARTICLE

    A Combined Chemical, Computational, and In Vitro Approach Identifies SBL-105 as Novel DHODH Inhibitor in Acute Myeloid Leukemia Cells

    Hossam Kamli*, Gaffar S. Zaman*, Ahmad Shaikh*, Abdullah A. Mobarki, Prasanna Rajagopalan*‡

    Oncology Research, Vol.28, No.9, pp. 899-911, 2020, DOI:10.3727/096504021X16281573507558

    Abstract Inhibition of the dihydroorotate dehydrogenase (DHODH) has been successful at the preclinical level in controlling myeloid leukemia. However, poor clinical trials warrant the search for new potent DHODH inhibitors. Herein we present a novel DHODH inhibitor SBL-105 effective against myeloid leukemia. Chemical characteristics were identified by 1 H NMR, 13C NMR, and mass spectroscopy. Virtual docking and molecular dynamic simulation analysis were performed using the automated protocol with AutoDock-VINA, GROMACS program. Human-recombinant (rh) DHODH was used for enzyme inhibition study. THP-1, TF-1, HL-60, and SKM-1 cell lines were used. MTT assay was used to assess cell… More >

  • Open Access

    ARTICLE

    Experimental and In Silico Analysis of Cordycepin and its Derivatives as Endometrial Cancer Treatment

    Pedro Fong*1, Cheng N. Ao*†1, Kai I. Tou*, Ka M. Huang*, Chi C. Cheong*, Li R. Meng*

    Oncology Research, Vol.27, No.2, pp. 237-251, 2019, DOI:10.3727/096504018X15235274183790

    Abstract The aim of this study was to investigate the inhibition effects of cordycepin and its derivatives on endometrial cancer cell growth. Cytotoxicity MTT assays, clonogenic assays, and flow cytometry were used to observe the effects on apoptosis and regulation of the cell cycle of Ishikawa cells under various concentrations of cordycepin, cisplatin, and combinations of the two. Validated in silico docking simulations were performed on 31 cordycepin derivatives against adenosine deaminase (ADA) to predict their binding affinities and hence their potential tendency to be metabolized by ADA. Cordycepin has a significant dose-dependent inhibitory effect on More >

  • Open Access

    ABSTRACT

    Modeling Mechano-chemical Couplings in Bone Adaptation by Remodeling

    Taiji Adachi1,*, Yoshitaka Kameo1

    Molecular & Cellular Biomechanics, Vol.16, Suppl.2, pp. 88-88, 2019, DOI:10.32604/mcb.2019.07417

    Abstract Bone adaptation by remodeling is a process to change its outer shape and internal structure to the changing mechanical environment by osteoclastic bone resorption and osteoblastic bone formation. These cellular activities are regulated by mechanosensory network of osteocytes embedded in bone matrix. An imbalance between bone resorption and formation due to low loadings or disuse results in metabolic bone disorders such as osteoporosis. Many studies have identified various signaling pathways that regulate these cellular activities; however, the physiological and pathological conditions of bone as a system remain difficult to understand because of the complexity of… More >

  • Open Access

    ARTICLE

    Intramyocardial Injections to De-Stiffen the Heart: A Subject-Specific in Silico Approach

    Yaghoub Dabiri1,3, Kevin L. Sack1,2, Semion Shaul1, Gabriel Acevedo-Bolton1, Jenny S. Choy3, Ghassan S. Kassab3, Julius M. Guccione1,*

    Molecular & Cellular Biomechanics, Vol.16, No.3, pp. 185-197, 2019, DOI:10.32604/mcb.2019.07364

    Abstract We hypothesized that minimally invasive injections of a softening agent at strategic locations in stiff myocardium could de-stiffen the left ventricle (LV) globally. Physics-based finite element models of the LV were created from LV echocardiography images and pressures recorded during experiments in four swine. Results confirmed animal models of LV softening by systemic agents. Regional de-stiffening of myocardium led to global de-stiffening of LV. The mathematical set up was used to design LV global de-stiffening by regional softening of myocardium. At an end diastolic pressure of 23 mmHg, when 8 ml of the free wall… More >

  • Open Access

    ARTICLE

    On p21 Tracking Property in Cancer Cell Unravelled Bio-Digitally in silico. Are Apoptosis Principles Universal?

    R. M. Ardito Marretta∗,†, G. Barbaraci

    Molecular & Cellular Biomechanics, Vol.7, No.3, pp. 135-164, 2010, DOI:10.3970/mcb.2010.007.135

    Abstract Upon severe DNA damage, p21 acts in a dual mode; on the one hand, it inhibits the cyclin-CDK complex for arresting the G2/M transition and on the other hand, it indirectly becomes an apoptotic factor by activating - in sequence - the retinoblastoma protein, E2F1 and APAF1 expressions. But, in a cancer cells proliferation, the mechanisms of, and participants in, the apoptosis failure remain unclear. Since the p21/p53/Mdm2 proteins network normally involves a digital response in a cancer cell, through an original design of a cell signalling-protein simulator, we demonstrate,in silico, that apoptosis phase instability More >

  • Open Access

    ABSTRACT

    in silico Method for the Identification of Mycobacterial sp. Potential Drug Targets

    Ashutosh Singh1, Shruti Mishra2, Dhwani Raghav1, Asheesh shanker1, Vinay Sharma1

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.6, No.2, pp. 119-124, 2008, DOI:10.3970/icces.2008.006.119

    Abstract Drug resistance has increased the pace of war against the ever-growing challenge of mycobacterial infections particularly with the growing menace of tuberculosis (TB).Previous studies reported several essential and virulent genes of mycobacterium like virS gene and mymA operon[1] through experimental approaches. However, Post genomic approach applied for the identification of targets for tuberculosis which includes the comparison of Mycobacterium tuberculosis CDC1551 proteome against database of essential genes and proteome of Homo sapiens. A total of approx 4000 proteins were studied and compared and 19 proteins were found to possess potentiality to call as Targets. More >

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