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  • Open Access

    ARTICLE

    Computational docking and in vitro analysis identifies novel arylidene analogue FPMXY-14 against renal cancer cells by attenuating Akt

    HASSAN M. OTIFI1, MISHARI ALSHYARBA2, MAJED AL FAYI3,4, AYED A. DERA3,4, PRASANNA RAJAGOPALAN3,4,*

    Oncology Research, Vol.29, No.3, pp. 217-227, 2021, DOI:10.32604/or.2022.03570 - 01 August 2022

    Abstract Targeted therapies are gaining global attention to tackle Renal Cancer (RC). This study aims to screen FPMXY- 14 (novel arylidene analogue) for Akt inhibition by computational and in vitro methods. FPMXY-14 was subjected to proton NMR analysis and Mass spectrum analysis. Vero, HEK-293, Caki-1, and A498 cell lines were used. Akt enzyme inhibition was studied with the fluorescent-based kit assay. Modeller 9.19, Schrodinger 2018-1, LigPrep module, and Glide docking were used in computational analysis. The nuclear status was assessed by PI/Hoechst- 333258 staining, cell cycle, and apoptosis assays were performed using flow cytometry. Scratch wound and… More >

  • Open Access

    ARTICLE

    Integrated Network Pharmacology and Molecular Docking to Reveal the Mechanism of Tetrandrine in Tumor Chemoresistance

    Xuehua Luo1,#, Huijun Xie2,#, Li Han1, Qiaoming Zhong3, Meng Xu4,*, Ling Jin1,*

    Oncologie, Vol.23, No.3, pp. 425-438, 2021, DOI:10.32604/Oncologie.2021.017267 - 26 September 2021

    Abstract Tetrandrine has a variety of anti-tumor effects including against or reversal of tumor chemoresistance, but its mechanism of against tumor chemoresistance is still unclear. Therefore, the analytical method of network pharmacology and molecular docking was used to investigate the mechanism by which tetrandrine acts in tumor chemoresistance. We used public databases (PubChem, SwissADEM, SwissTargetPrediction) to obtain the physicochemical information and targets of tetrandrine, and used gene databases (GeneCards and OMIM) to collected disease targets, respectively. The intersection targets of disease and drug were analyzed by RStudio. We built protein-protein interaction network through the STRING database,… More >

  • Open Access

    ARTICLE

    Identification of potential inhibitors for Sterol C-24 reductase of Leishmania donovani through virtual screening of natural compounds

    FAZLUR RAHMAN1,#, SHAMS TABREZ1,#, RAHAT ALI1, SAJJADUL KADIR AKAND1, MOHAMMED A. ALAIDAROUS2,3, MOHAMMED ALSAWEED2, BADER MOHAMMED ALSHEHRI2, SAEED BANAWAS2,3, ABDUR RUB1,*, ABDUL AZIZ BIN DUKHYIL2,*

    BIOCELL, Vol.45, No.6, pp. 1601-1610, 2021, DOI:10.32604/biocell.2021.016682 - 01 September 2021

    Abstract Leishmaniasis is a vector-borne parasitic neglected tropical disease caused by a group of about 30 different species of the genus Leishmania. It is transmitted by the bite of female phlebotomies sand fly. Three main clinical manifestations of leishmaniasis include cutaneous, visceral, and mucocutaneous leishmaniasis. Visceral leishmaniasis (VL) caused by Leishmania donovani, is an infection of reticuloendothelial system and fatal if untreated. Cholesterol, a sterol that is prominent in the mammalian cell membranes whereas stigmasterol and ergosterol are more prevalent in plants, yeast, and protozoa, respectively. Ergosterols which is absent in human being, is an important constituent of… More >

  • Open Access

    ARTICLE

    Repurposing of FDA-Approved drugs to predict new inhibitors against key regulatory genes in Mycobacterium tuberculosis

    XINJUN YANG1, AFTAB ALAM2, NAIYAR IQBAL3, KHALID RAZA4,*

    BIOCELL, Vol.45, No.6, pp. 1569-1583, 2021, DOI:10.32604/biocell.2021.017019 - 01 September 2021

    Abstract

    Tuberculosis (TB) disease has become one of the major public health concerns globally, especially in developing countries. Numerous research studies have already been carried out for TB, but we are still struggling for a complete and quick cure for it. The progress of Mycobacterium tuberculosis (MTB) strains resistant to existing drugs makes its cure and control very complicated. Therefore, it is the need of the hour to search for newer and effective drugs that can inhibit an increasing number of putative drug targets. We applied the drug repurposing concept to identify promising FDA-approved drugs against five key-regulatory

    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

    POM analysis and computational interactions of 8-hydroxydiospyrin inside active site of protein tyrosine phosphatase 1B

    SAUD BAWAZER1, ASGHAR KHAN2, ABDUR RAUF3,*, TAIBI BEN HADDA4, YAHYA S. AL-AWTHAN5,6, OMAR BAHATTAB5, UMER RASHID7, INAMULLAH KHAN8, MUHAMMAD ASIF NAWAZ9, MD SAHAB UDDIN10,11, OLATUNDE AHMED12, MOHAMMAD ALI SHARIATI13

    BIOCELL, Vol.45, No.3, pp. 751-759, 2021, DOI:10.32604/biocell.2021.014004 - 03 March 2021

    Abstract Protein tyrosine phosphatase 1B (PTP1B) inhibition is considered as a potential therapeutic for the treatment of cancer, type 2 diabetes, and obesity. In our present work, we investigated the anti-diabetic potential of 8-hydroxydiospyrin (8-HDN) from D. lotus against the PTP1B enzyme. It showed significant inhibitory activity of PTP1B with an IC50 value of 18.37 ± 0.02 μM. A detailed molecular docking study was carried out to analyze the binding orientation, binding energy, and mechanism of inhibition. A comparative investigation of 8-HDN in the catalytic, as well as the allosteric site of PTP1B, was performed. Binding energy data More >

  • Open Access

    ARTICLE

    Reversal of multidrug resistance and antitumor promoting activity of 3-oxo-6β-hydroxy- β-amyrin isolated from Pistacia integerrima

    ABDUR RAUF1,*, SAUD BAWAZEER2,*, MUSLIM RAZA3, EMAN EL-SHARKAWY4, MD. HABIBUR RAHMAN5,6, MOHAMED A. EL-ESAWI7, GHIAS UDDIN8, BINA S. SIDDIQUI9, ANEES AHMED KHALIL10, JOSEPH MOLNAR11, AKOS CSONKA11, DIÁNA SZABÓ12, HAROON KHAN13, MOHAMMAD S. MUBARAK14, TAIBI BEN HADDA15, MUDYAWATI KAMARUDDIN16, SEEMA PATEL17

    BIOCELL, Vol.45, No.1, pp. 139-147, 2021, DOI:10.32604/biocell.2021.013277 - 26 January 2021

    Abstract The bioactive triterpenoid 3-oxo-6-β-hydroxy-β-amyrin (1) has been isolated from multiple plant sources. In this study, chloroform fraction of Pistacia integerrima extract was processed for the isolation of the compound. The compound identity was confirmed by advanced spectroscopy technique. X-ray crystallography was applied for molecular structure confirmation. In addition, compound 1 was screen for its activity on reversal of MDR (multidrug resistance) mediated by P-gp (P-glycoprotein). This was accomplished by using rhodamine123 exclusion on multidrug-resistant human ABCB1 gene transfected mouse T-lymphoma cell line. Outcomes revealed that MDR reversing effect was comparable to verapamil as positive control inMore >

  • Open Access

    ARTICLE

    Potential Inhibitory Effect of Vitamins Against COVID-19

    Kashaf Junaid1,*, Sumera Qasim2, Humaira Yasmeen3, Hasan Ejaz1, Abdullah Alsrhani1, Muhammad Ikram Ullah1, Fahad Ahmad4, Abdul Rehman5

    CMC-Computers, Materials & Continua, Vol.66, No.1, pp. 707-714, 2021, DOI:10.32604/cmc.2020.012976 - 30 October 2020

    Abstract Coronavirus disease 2019 (COVID-19) is a current pandemic that has affected more than 195 countries worldwide. In this severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, when treatment strategies are not yet clear and vaccines are not available, vitamins are an excellent choice to protect against this viral infection. The rationale behind this study was to examine the inhibitory effect of vitamins B, C, and D against the main protease of SARSCoV-2 and angiotensin-converting enzyme 2 (ACE2), which have critical rolesin the immune system. Molecular docking, performed by using MOE-Dock of the Chemical Computing Group,… More >

  • Open Access

    ARTICLE

    Docking and Molecular Dynamics Study of the Carbohydrate Binding Module from Trichoderma reesei Cel7A on the Surfaces of the Cellulose IIII Crystal

    Toshifumi Yui1,*, Takuya Uto2

    Journal of Renewable Materials, Vol.8, No.8, pp. 863-878, 2020, DOI:10.32604/jrm.2020.010830 - 10 July 2020

    Abstract We report the systematic survey of the binding free energies at the interface between a carbohydrate binding module (CBM) of Cel7A and the cellulose IIII crystal model using grid docking searches and molecular dynamics simulations. The two hydrophobic crystal surfaces were involved in the distinct energy minima of the binding free energy. The complex models, each with the CBM at the minimum energy position, stably formed in the solution state. The binding free energies of the cellulose IIII complex models, based on both static and dynamics states, were comparable to those of the native cellulose complex More >

  • Open Access

    ARTICLE

    Combined molecular docking, homology modeling and DFT method for the modification of bovine serum albumin (BSA) to improve fluorescence spectroscopy for phthalate acid esters chelated with BSA

    MINGHAO LI1, YOULI QIU2, WENHUI ZHANG1, RUIHAO SUN1, MEIJIN DU1, LUZE YANG3, YU LI1,*

    BIOCELL, Vol.44, No.2, pp. 247-255, 2020, DOI:10.32604/biocell.2020.08835 - 27 May 2020

    Abstract While phthalate acid esters (PAEs) cannot fluoresce alone, they can be detected by fluorescence spectroscopy after chelation with bovine serum albumin (BSA). In this study, the types of amino acid residues at the active site of PAEs chelated with BSA were determined using molecular docking technology. A modification scheme of BSA with higher detection sensitivity fluorescence spectroscopy for PAEs was proposed based on the docking results and constructed for a novel BSA structure with a higher detection sensitivity of fluorescence spectroscopy using a homologous modeling method. Density functional theory (DFT) was employed to explore the… More >

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