Investigation on the effect of alkyl chain linked mono-thioureas as Jack bean urease inhibitors, SAR, pharmacokinetics ADMET parameters and molecular docking studies

Larik, Fayaz Ali,Faisal, Muhammad,Saeed, Aamer,Channar, Pervaiz Ali,Korabecny, Jan,Jabeen, Farukh,Mahar, Ihsan Ali,Kazi, Mehar Ali,Abbas, Qamar,Murtaza, Ghulam,Khan, Gul Shahzada,Hassan, Mubashir,Seo, Academic Press 2019 Bioorganic chemistry Vol.86 No.-

<P><B>Abstract</B></P> <P>The increasing resistance of pathogens to common antibiotics, as well as the need to control urease activity to improve the yield of soil nitrogen fertilization in agricultural applications, has stimulated the development of novel classes of molecules that target urease as an enzyme. In this context, the newly developed compounds on the basis of 1-heptanoyl-3-arylthiourea family were evaluated for Jack bean urease enzyme inhibition activity to validate their role as potent inhibitors of this enzyme. 1-Heptanoyl-3-arylthioureas were obtained in excellent yield and characterized through spectral and elemental analysis. All the compounds displayed remarkable potency against urease inhibition as compared to thiourea standard. It was found that novel compounds fulfill the criteria of drug-likeness by obeying Lipinski’s rule of five. Particularly compound <B>4a</B> and <B>4c</B> can serve as lead molecules in 4D (drug designing discovery and development). Kinetic mechanism and molecular docking studies also carried out to delineate the mode of inhibition and binding affinity of the molecules.</P> <P><B>Highlights</B></P> <P> <UL> <LI> A new family of 1-heptanoyl-3-arylthioureas (<B>4a-4j</B>) was synthesized in excellent yield. </LI> <LI> The synthesized 1-heptanoyl-3-arylthiourea family were evaluated for Jack bean urease enzyme inhibition activity. </LI> <LI> Particularly compound <B>4a</B> and <B>4c</B> can serve as lead molecules in 4D (drug designing discovery and development). </LI> <LI> Kinetic mechanism and molecular docking studies also carried out to delineate the mode of inhibition and binding affinity. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>

Salicylic acid and kinetin mediated stimulation of salt tolerance in cucumber (Cucumis sativus L.) genotypes varying in salinity tolerance

Ali Raza Gurmani,Sami Ullah Khan,Amjad Ali,Tehseen Rubab,Timothy Schwinghamer,Ghulam Jilani,Abid Farid,Jinlin Zhang 한국원예학회 2018 Horticulture, Environment, and Biotechnology Vol.59 No.4

Greenhouse studies were undertaken to evaluate the genetic performance of two cucumber genotypes (Long Green and Summer Green) at four salinity levels (0, 25, 50, and 100 mM NaCl). Seeds were pretreated with 50 mg salicylic acid (SA) L−1 and 25 mg kinetin (Kin) L−1. Under hydroponic conditions, seed pretreatment with Kin significantly increased shoot and root dry biomass and reduced the salt injury index in both genotypes. SA reduced the salt injury index of Long Green cucumbers. In a pot experiment, Kin treatment reduced Na+ and increased K+ concentration, photosynthesis, and chlorophyll content in both genotypes, compared to SA under saline soil conditions. Kin treatment improved fruit yield in both genotypes, while SA had a statistically significant effect on Long Green fruit yield. The application of SA and Kin enhanced salinity tolerance in both genotypes by the activation of antioxidants, especially superoxide dismutase, peroxidase, and catalase, which offset oxidative injury. Summer Green exhibited better salt tolerance and improved osmoregulation that resulted in higher fruit yield than Long Green. It was concluded that cucumber genotypes differed in salt tolerance, and seed pre-treatment with Kin minimized salt stress injury, even in sensitive genotype which could sustain crop production under saline conditions.

A Novel Protein Elicitor PeBL2, from Brevibacillus laterosporus A60, Induces Systemic Resistance against Botrytis cinerea in Tobacco Plant

Ghulam Hussain Jatoi,Guo Lihua,Yang Xiufen,Muswar Ali Gadhi,Azhar Uddin Keerio,Yusuf Ali Abdulle,Dewen Qiu 한국식물병리학회 2019 Plant Pathology Journal Vol.35 No.3

Here, we reported a novel secreted protein elicitor PeBL2 from Brevibacillus laterosporus A60, which can induce hypersensitive response in tobacco (Nicotiana benthamiana). The ion-exchange chromatography, high-performance liquid chromatography (HPLC) and mass spectrometry were performed for identification of protein elicitor. The 471 bp PeBL2 gene produces a 17.22 kDa protein with 156 amino acids containing an 84-residue signal peptide. Consistent with endogenous protein, the recombinant protein expressed in Escherichia coli induced the typical hypersensitive response (HR) and necrosis in tobacco leaves. Additionally, PeBL2 also triggered early defensive response of generation of reactive oxygen species (H2O2 and O2 -) and systemic resistance against of B. cinerea. Our findings shed new light on a novel strategy for biocontrol using B. laterosporus A60.

An open-framework iron fluoride and reduced graphene oxide nanocomposite as a high-capacity cathode material for Na-ion batteries

Ali, Ghulam,Oh, Si Hyoung,Kim, Se Young,Kim, Ji Young,Cho, Byung Won,Chung, Kyung Yoon The Royal Society of Chemistry 2015 Journal of Materials Chemistry A Vol.3 No.19

<▼1><P>Cathode materials with high capacity and good stability for rechargeable Na-ion batteries (NIBs) are few in number.</P></▼1><▼2><P>Cathode materials with high capacity and good stability for rechargeable Na-ion batteries (NIBs) are few in number. Here, we report a composite of electrochemically active iron fluoride hydrate and reduced graphene oxide (rGO) as a promising cathode material for NIBs. Phase-pure FeF3·0.5H2O is synthesized by a non-aqueous precipitation method and a composite with rGO is prepared to enhance the electrical conductivity. The encapsulation of FeF3·0.5H2O nanoparticles between the rGO layers results in a lightweight and stable electrode with a three-dimensional network. The composite material delivers a substantially enhanced discharge capacity of 266 mA h g<SUP>−1</SUP> compared to 158 mA h g<SUP>−1</SUP> of the bare FeF3·0.5H2O at a current density of 0.05 C. This composite also shows a stable cycle performance with a high capacity retention of >86% after 100 cycles, demonstrating its potential as a cathode material for NIBs.</P></▼2>

Investigation of the Na Intercalation Mechanism into Nanosized V₂O₅/C Composite Cathode Material for Na-Ion Batteries

Ali, Ghulam,Lee, Ji−,Hoon,Oh, Si Hyoung,Cho, Byung Won,Nam, Kyung-Wan,Chung, Kyung Yoon American Chemical Society 2016 ACS APPLIED MATERIALS & INTERFACES Vol.8 No.9

<P>There is a significant interest to develop high-performance and cost-effective electrode materials for next-generation sodium ion batteries. Herein, we report a facile synthesis method for nanosized V2O5/C composite cathodes and their electrochemical performance as well as energy storage mechanism. The composite exhibits a discharge capacity of 255 mAh g(-1) at a current density of 0.05 C, which surpasses that of previously reported layered oxide materials. Furthermore, the electrode shows good rate capability; discharge capacity of 160 mAh g(-1) at a current density of 1 C. The reaction mechanism of V2O5 upon sodium insertion/extraction is investigated using ex situ X-ray diffraction (XRD) and synchrotron based near edge X-ray absorption fine structure (NEXAFS) spectroscopy. Ex situ XRD result of the fully discharged state reveals the appearance of NaV2O5 as a major phase with minor Na2V2O5 phase. Upon insertion of sodium into the array of parallel ladders of V2O5, it was confirmed that lattice parameter of c is increased by 9.09%, corresponding to the increase in the unit-cell volume of 9.2%. NEXAFS results suggest that the charge compensation during de/sodiation process accompanied by the reversible changes in the oxidation state of vanadium (V4+ <-> V5+).</P>

Polythiophene-Wrapped Olivine NaFePO₄ as a Cathode for Na-Ion Batteries

Ali, Ghulam,Lee, Ji-Hoon,Susanto, Dieky,Choi, Seong-Won,Cho, Byung Won,Nam, Kyung-Wan,Chung, Kyung Yoon American Chemical Society 2016 ACS APPLIED MATERIALS & INTERFACES Vol.8 No.24

<P>The surface of olivine NaFePO4 was modified with polythiophene (PTh) to develop a high-performance cathode material for use in Na-ion batteries. The Rietveld refinement results of the prepared material reveal that PTh-coated NaFePO4 belongs to a space group of Pnma with lattice parameters of a = 10.40656 angstrom, b = 6.22821 angstrom, and c = 4.94971 angstrom. Uncoated NaFePO4 delivers a discharge capacity of 108 mAh g(-1) at a current density of 10 mA g(-1) within a voltage range of 2.2-4.0 V. Conversely, the PTh-coated NaFePO4 electrode exhibits significantly improved electrochemical performance, where it exhibits a discharge capacity of 142 mAh g(-1) and a stable cycle life over 100 cycles, with a capacity retention of 94%. The NaFePO4/PTh electrode also exhibits satisfactory performance at high current densities, and reversible capacities of 70 mAh g(-1) at 150 mA g(-1) and 42 mAh g(-1) at 300 mA g(-1) are obtained compared with negligible capacities without coating. The related electrochemical reaction mechanism has been investigated using in situ X-ray absorption spectroscopy (XAS), which revealed a systematic change of Fe valence and reversible contraction/expansion of Fe O octahedra upon desodiation/sodiation. The ex situ X-ray diffraction (XRD) results suggest that the deintercalation in NaFePO4/PTh electrodes proceeds through a stable intermediate phase and the lattice parameters show a reversible contraction/expansion of unit cell during cycling.</P>

Determination of lithium diffusion coefficient and reaction mechanism into ultra-small nanocrystalline SnO₂ particles

Ali, Ghulam,Patil, Supriya A.,Mehboob, Sheeraz,Ahmad, Mashkoor,Ha, Heung Yong,Kim, Hak-Sung,Chung, Kyung Yoon Elsevier 2019 Journal of Power Sources Vol.419 No.-

<P><B>Abstract</B></P> <P>High-performance electrode materials for lithium-ion batteries (LIBs) are urgently required to meet the requirement of the widespread use of energy storage devices from small-to large-scale applications. In this regard, ultra-small nanocrystalline SnO<SUB>2</SUB> particles with a size of ∼3 nm are synthesized using a simple hydrothermal method and investigated as a high capacity anode material for LIBs. The SnO<SUB>2</SUB> anode shows a high reversible capacity of 1026 mAh g<SUP>−1</SUP> at a current density of 150 mA g<SUP>−1</SUP>. The kinetic study of the anode material is conducted and compared using cyclic voltammetry, electrochemical impedance spectroscopy and galvanostatic intermittent titration techniques and the lithium diffusion coefficient at open circuit potential is calculated to be 3.71978 × 10<SUP>−13</SUP>, 1.818 × 10<SUP>−14</SUP>, and ∼1.82 × 10<SUP>−16</SUP> cm<SUP>2</SUP> s<SUP>−1</SUP>, respectively. The reaction mechanism of highly reversible SnO<SUB>2</SUB> nanoparticles is investigated using ex-situ XRD, XPS, in-situ X-ray absorption near edge spectroscopy, and TEM and the results reveal the formation of lithium-tin alloy in the lithiated electrode and reversible formation of SnO<SUB>2</SUB> upon delithiation.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Ultra-small nanocrystalline SnO<SUB>2</SUB> particles with a size of 3 nm are synthesized. </LI> <LI> SnO<SUB>2</SUB> nanocrystalline electrode shows a specific capacity of 1026 mAh g<SUP>−1</SUP>. </LI> <LI> This electrode delivers a 350 mAh g<SUP>−1</SUP> at a high current density of 2 A g<SUP>−1</SUP>. </LI> <LI> Li kinetic study was performed and compared using CV, EIS, and GITT. </LI> <LI> The reaction mechanism was revealed using ex-situ XRD, XPS, and TEM. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>

Probing the Sodium Insertion/Extraction Mechanism in a Layered NaVO₃ Anode Material

Ali, Ghulam,Islam, Mobinul,Jung, Hun-Gi,Nam, Kyung-Wan,Chung, Kyung Yoon American Chemical Society 2018 ACS APPLIED MATERIALS & INTERFACES Vol.10 No.22

<P>For the realization of sodium-ion batteries (SIBs), high-performance anode materials are urgently required with the advantages of being low-cost and environment-friendly. In this work, layered-type NaVO<SUB>3</SUB> is prepared by the simple solid-state route with a rod-like morphology and used as an anode material for SIBs. The NaVO<SUB>3</SUB> electrode exhibits a high specific capacity of 196 mA h g<SUP>-1</SUP> during the first cycle and retains a capacity of 125 mA h g<SUP>-1</SUP> at the 80th cycle with a high Coulombic efficiency of >99%, demonstrating high reversibility. The sodium diffusion coefficient in NaVO<SUB>3</SUB> is measured using electrochemical impedance spectroscopy (1.368 × 10<SUP>-15</SUP> cm<SUP>2</SUP> s<SUP>-1</SUP>), the galvanostatic intermittent titration technique (1.15715 × 10<SUP>-13</SUP> cm<SUP>2</SUP> s<SUP>-1</SUP>), and cyclic voltammetry (2.7935 × 10<SUP>-16</SUP> cm<SUP>2</SUP> s<SUP>-1</SUP>). Furthermore, the reaction mechanism during the sodiation/desodiation process is investigated using in situ X-ray diffraction and X-ray absorption near the edge structure analysis, which suggests the formation of an amorphous-like phase and reversible redox reaction of V<SUP>4+</SUP> ↔ V<SUP>5+</SUP>, respectively.</P> [FIG OMISSION]</BR>

Elucidating the reaction mechanism of SnF₂@C nanocomposite as a high-capacity anode material for Na-ion batteries

Ali, Ghulam,Lee, Ji-Hoon,Oh, Si Hyoung,Jung, Hun-Gi,Chung, Kyung Yoon unknown 2017 Nano energy Vol.42 No.-

<P><B>Abstract</B></P> <P>Sn-based materials have drawn great attention as anodes for rechargeable batteries because of their extremely high theoretical energy storage capacities. Herein, a nanocomposite based on SnF<SUB>2</SUB> and acetylene black is proposed as a high-performance anode material for sodium-ion batteries and their electrochemical performances, as well as related energy storage mechanism, are investigated. The nanocomposite electrode delivered a high reversible capacity of 563mAhg<SUP>−1</SUP> which is considerably improved compared to a reversible capacity of 323mAhg<SUP>−1</SUP> of the micron-sized bare SnF<SUB>2</SUB> electrode. The nanocomposite electrode shows superior rate capability and delivers a reversible capacity of 191mAhg<SUP>−1</SUP> at a high current density of 1C, while the bare electrode delivers negligible capacities. The changes in crystallographic structure are observed using <I>in-situ</I> XRD and the results reveal the existence of a solid solution of two or more species during dis/charging. The electronic and atomic configurations depending on the state of dis/charging are systematically investigated using <I>ex-situ</I> X-ray absorption spectroscopy. The results reveal that the valence change of Sn follows the conversion (SnF<SUB>2</SUB> + 2Na → Sn + 2NaF) and alloying (Sn + XNa → SnNa<SUB>X</SUB>) reaction upon sodium insertion into a composite.</P> <P><B>Highlights</B></P> <P> <UL> <LI> A nanocomposite of SnF<SUB>2</SUB> and acetylene black is prepared using ball-milling method. </LI> <LI> The nanocomposite delivers exceptional electrochemical properties. </LI> <LI> GITT results indicate higher values of D<SUB>Na</SUB> in the nanocomposite. </LI> <LI> In-situ XRD results suggest a solid solution during sodiation process. </LI> <LI> The reaction mechanism involves conversion and alloying reaction. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>

Cobalt-doped pyrochlore-structured iron fluoride as a highly stable cathode material for lithium-ion batteries

Ali, Ghulam,Rahman, Gul,Chung, Kyung Yoon Elsevier 2017 ELECTROCHIMICA ACTA Vol.238 No.-

<P><B>Abstract</B></P> <P>In the search of high-performance cathodes for next-generation Li-ion batteries (LIBs), iron fluorides are among the most promising materials because of their extremely high theoretical capacity. This study reports on the synthesis, structural and electrochemical characterizations of cobalt doped iron fluoride hydrate as a high-performance cathode material for LIBs. A simple non-aqueous precipitation method is used to synthesize cobalt doped iron fluoride (Fe<SUB>0.9</SUB>Co<SUB>0.1</SUB>F<SUB>3</SUB>·0.5H<SUB>2</SUB>O) while its structural and electrochemical properties are also evaluated. The thermogravimetric analysis reveals that the structure of the as-prepared material remains stable up to 243°C. The structure was then found to collapse beyond this temperature due to the removal of water contents from the crystal structure. The material delivers a high discharge capacity of 227mAhg<SUP>−1</SUP> at 0.1C in the potential range of 1.8-4.5V versus Li/Li<SUP>+</SUP>. The electrode retains a high reversible capacity of 150mAhg<SUP>−1</SUP> at a rate of 0.1C after 200 cycles, indicating high reversibility and stability of the material. The electrode also shows a superior rate capability of up to 10C, showing its potential use as a cathode material for LIBs.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Cobalt-doped FeF<SUB>3</SUB>·0.5H<SUB>2</SUB>O is synthesized and its electrochemical properties revealed. </LI> <LI> Co-doping facilitates electron transport and stabilizes the structure of FeF<SUB>3</SUB>·0.5H<SUB>2</SUB>O. </LI> <LI> This electrode delivers a discharge capacity of 227mAh g<SUP>−1</SUP> at a rate of 0.1C. </LI> <LI> Steady cyclability of the electrode is demonstrated up to 200 cycles. </LI> <LI> Lithium diffusion coefficient of pre- and post-cycled electrodes were measured. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>