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Search Results (18)
  • Open Access

    ARTICLE

    Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches

    Nada M. Mostafa1,5,#, Muhammad I. Ismail2,#, Amr M. El-Araby3, Dina M. Bahgat1, Ahmed M. Elissawy1,5, Ahmed M. Mostafa4, Omayma A. Eldahshan1,5,*, Abdel Nasser B. Singab1,5,*

    Phyton-International Journal of Experimental Botany, Vol.91, No.5, pp. 1089-1104, 2022, DOI:10.32604/phyton.2022.018239

    Abstract Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individuals. The primary treatment is either supportive or symptomatic. Natural products have an important role in the development of various drugs. Thus, screening of natural compounds with reported antiviral activities can lead to the discovery of potential inhibitory entities against coronaviruses. In the current study, an in-silico molecular docking experiment was conducted on the effects of some of these natural antiviral phytoconstituents, (e.g., procyanidin B2, theaflavin, quercetin, ellagic… More >

  • Open Access

    ARTICLE

    Molecular mechanisms of Tanshinone IIA in Hepatocellular carcinoma therapy via WGCNA-based network pharmacology analysis

    HAN ZHAO1, JING GUO1, QINGJIA CHI2, MENG FANG1,*

    BIOCELL, Vol.46, No.5, pp. 1245-1259, 2022, DOI:10.32604/biocell.2022.018117

    Abstract Hepatocellular carcinoma (HCC) is a worldwide malignant tumor that caused irreversible consequences. Tanshinone IIA has been shown to play a notable role in HCC treatment. However, the potential targets and associating mechanism of Tanshinone IIA against HCC remain unknown. We first screened out 105 overlapping genes by integrating the predicted targets of Tanshinone IIA from multiple databases and the differentially expressed genes of HCC from the Cancer Genome Atlas (TCGA) database. Then, we performed weighted gene co-expression network analysis (WGCNA) using the RNA-seq profiles of overlapping genes and HCC-related clinical information. 23 genes related to clinical tumor grade in the… 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

    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, and used Cystoscope to screen… 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

    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 parasite membrane. Sterol… 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

    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 genes (FurB, IdeR,… More >

  • 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

    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 showed that compound… 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

    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 in vitro. Treatment of TPA-induced… 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

    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 influence before and after BSA… More >

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