HASSAN M. OTIFI¹, MISHARI ALSHYARBA², MAJED AL FAYI^3,4, AYED A. DERA^3,4, PRASANNA RAJAGOPALAN^3,4,*

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 >

Xuehua Luo^1,#, Huijun Xie^2,#, Li Han¹, Qiaoming Zhong³, Meng Xu^4,*, Ling Jin^1,*

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 >

FAZLUR RAHMAN^1,#, SHAMS TABREZ^1,#, RAHAT ALI¹, SAJJADUL KADIR AKAND¹, MOHAMMED A. ALAIDAROUS^2,3, MOHAMMED ALSAWEED², BADER MOHAMMED ALSHEHRI², SAEED BANAWAS^2,3, ABDUR RUB^1,*, ABDUL AZIZ BIN DUKHYIL^2,*

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 >

XINJUN YANG¹, AFTAB ALAM², NAIYAR IQBAL³, KHALID RAZA^4,*

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 >

Bahram Barati¹, Fatemeh Fazeli Zafar¹, Shuanhu Hu¹, Najmeh Fani², Sajjad Eshtiaghi³, Shuang Wang^1,*

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

SAUD BAWAZER¹, ASGHAR KHAN², ABDUR RAUF^3,*, TAIBI BEN HADDA⁴, YAHYA S. AL-AWTHAN^5,6, OMAR BAHATTAB⁵, UMER RASHID⁷, INAMULLAH KHAN⁸, MUHAMMAD ASIF NAWAZ⁹, MD SAHAB UDDIN^10,11, 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 >

ABDUR RAUF^1,*, SAUD BAWAZEER^2,*, MUSLIM RAZA³, EMAN EL-SHARKAWY⁴, MD. HABIBUR RAHMAN^5,6, 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 in… More >

Kashaf Junaid^1,*, 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 >

Toshifumi Yui^1,*, 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 III_I 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 III_I complex models, based on both static and dynamics states, were comparable to those of the native cellulose complex More >

MINGHAO LI¹, YOULI QIU², WENHUI ZHANG¹, RUIHAO SUN¹, MEIJIN DU¹, LUZE YANG³, YU LI^1,*

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 >