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

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 >

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

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 >

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

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, was used to understand the… More >

Toshifumi Yui^1,*, Takuya Uto²

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

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 models. However, the cellulose… 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

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 >

Swastika Paul^1,3, Xuemei Zhang¹, Yongping Yang², Changan Geng^1,*

Phyton-International Journal of Experimental Botany, Vol.89, No.1, pp. 131-136, 2020, DOI:10.32604/phyton.2020.08328

Abstract Brassica rapa var. rapa (turnip) is an important crop in Qinghai-Tibet Plateau (QTP) with anti-hypoxic effect. Turnip is rich in glucosinolates, isothiocyanates and phenolic compounds with diverse biological activities, involving anti-oxidant, anti-tumor, anti-diabetic, anti-inflammatory, anti-microbial, hypolipidemic, cardioprotective, hepatoprotective, nephroprotective and analgesic properties. In this study, the ethyl acetate (EtOAc) and butanol parts of Brassica rapa were first revealed with inhibitory effects on α-glucosidase, whereas the water part was inactive. Subsequent bioassay-guided isolation on the EtOAc and butanol parts yielded 12 compounds, involving three indole derivatives, indole-3- acetonitrile (1) 4-methoxyindole-3-acetonitrile (2) and indole-3-aldehyde (3) two flavonoids, liquiritin (4) and licochalcone A… More >

Dylan Conway¹, Daniele Mortari²

CMES-Computer Modeling in Engineering & Sciences, Vol.111, No.2, pp. 147-169, 2016, DOI:10.3970/cmes.2016.111.147

Abstract This paper presents a new method to estimate position from line-ofsight measurements to known targets when attitude is known. The algorithm has two stages. The first produces a closed-form unbiased estimate for position that does not account for the measurement error covariance. The second stage is iterative and produces an estimate of position that explicitly accounts for the measurement error covariance and the coupling between measurement error and sensor-to-target distance. The algorithm gives an accurate estimate of both position and the corresponding position error covariance and has a low computational cost. The computational complexity is O(n) for n point-targets and… More >