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Design,synthesis,and biological evaluation of 1,2,4-triazole derivatives as potent antitubercular agents

Chinese chemical Letters 2024年第3期35卷 326-331页

作者： Yu Wen Shichun Lun Yuxue Jiao Wei Zhang Tianyu Hu Ting Liu Fan Yang Jie Tang Bing Zhang William R.Bishai Li-Fang Yu Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China Center for Tuberculosis Research Department of MedicineDivision of Infectious DiseaseJohns Hopkins School of MedicineBaltimoreMD21231-1044United States Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology ShanghaiTech UniversityShanghai 201210China Shanghai Key Laboratory of Green Chemistry and Chemical Process School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China

Inhibition of mycobacterial membrane protein large 3(MmpL3)thereby affecting the mycolic acid biosynthetic pathway has been proven to be an effective strategy for developing antitubercular *** on the X-ray crystal structure of MmpL3 inhibitor complexes,a series of novel 1,2,4-triazole derivatives were designed,synthesized and evaluated antitubercular activity against Mtb strain *** structure–activity relationship exploration resulted in the identification of compounds 21 and 28,which possess potent antitubercular activity against Mtb strain H37Rv[minimum inhibitory concentration(MIC)=0.03–0.13μg/mL]and the clinical isolates of multidrug resistance(MDR)and extensive drug resistance(XDR)tuberculosis(MIC=0.06–1.0μg/mL).Moreover,compounds 21 and 28 showed neglectable cytotoxicity(IC_(50)≥32μg/mL)to the mammalian Vero cells and favorable physicochemical and pharmacokinetic properties according to the in silico absorption,distribution,metabolism and excretion(ADME)***,the potential target of representative 1,2,4-triazole 28 was identified to be MmpL3 using a microscale thermophoresis(MST)assay.

关键词： Tuberculosis MDR and XDR-TB MmpL3 inhibitor 1 2 4-Triazole Structure-based drug design

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Erratum: Continuous flow solvent free organic synthesis involving solids (reactants/products) using a screw reactor (Green Chem. (2019) 21 (5639–5646) DOI: 10.1039/C9GC02447F)

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Green Chemistry 2023年

作者： Sharma, Brijesh M. Atapalkar, Ranjit S. Kulkarni, Amol A. Chemical Engineering and Process Development Division CSIR-National Chemical Laboratory Dr. HomiBhabha Road Pune411008 India Ghaziabad201002 India

The authors regret that there was an inaccuracy present in the second affiliation for two of the authors, Ranjit S. Atapalkar and Amol A. Kulkarni. The correct affiliation details are as shown here. The second affiliation for Ranjit S. Atapalkar and Amol A. Kulkarni is: Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India. The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers. © 2023 The Royal Society of Chemistry.

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Power Generation with Negative Co2 Emissions Through Bio-Electricity with Ccs (Beccs) Using Dry Co-Gasification of Coal-Biomass Blends

SSRN

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SSRN 2023年

作者： Vasireddy, Satyam Naidu Jayanti, Sreenivas Chemical Engineering and Process Development Division CSIR – National Chemical Laboratory Pune411 008 India Ghaziabad201 002 India Department of Chemical Engineering Indian Institute of Technology Madras Chennai600 036 India

Among the measures proposed for decarbonization of electricity generation, large reduction in CO2 emissions is possible by the adoption of bio-electricity with carbon dioxide capture and sequestration (BECCS). We present a thermodynamic analysis of a thermal power plant that produces electricity through co-gasification of high ash coal and Casuarina equisetifola (CE), a crop which grows along the India coastline, and which is not in competition with other agricultural crops for land and water use, using integrated gasification combined cycle (IGCC) with CO2 capture via oxyfuel combustion and gasification. The integrated power plant lay-out includes the energy required for CO2-gasification of coal, biomass blended fuel, air separation to produce oxygen for oxyfuel combustion as well as for purification and compression of the flue gas up to 30 bar. Simulation results show that a net efficiency of 37% can be achieved using high-ash Indian coal and CE blends up to 30% of the latter. Synergetic effect of co-gasification components is observed in mass, molar and thermal energy flowrates for biomass blended fuel. With the help of CCS, CO2 emissions are reduced to 69.91 gCO2/kWh for 100% coal-based IGCC-CC plant and further to -21.69 gCO2/kWh (negative CO2 emissions) for 30% biomass blending, thus paving way for CO2-negative power generation. © 2023, The Authors. All rights reserved.

关键词： Biomass

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Mathematical Modeling of Ozone Assisted Cerium Redox process for the Surface Removal of Stainless Steel Components Using a Static Mixer as Gas-Liquid Contactor

SSRN

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SSRN 2024年

作者： Singh, Sukhdeep Sen, Nirvik Patel, V.P. Banerjee, D. Karunakaran, Shaji Kumar, Sanjay Process Development Division Bhabha Atomic Research Centre Trombay Mumbai400085 India Homi Bhabha National Institute Anushaktinagar Mumbai400094 India Chemical Engineering Division Bhabha Atomic Research Centre Trombay Mumbai400085 India

This paper deals with a cerium based redox chemical process which is used for the surface removal and decontamination of stainless steel components arising from the operation and decommissioning of nuclear facilities. The process involves the corrosion of top metal surface (~ 10-50 µm) by highly oxidizing Ce(IV) ions to remove the entrapped radionuclides, while the reduced Ce(III) ions are continuously regenerated in-situ by ozone. In this work, a lumped parameter model, accounting for the reduction of Ce(IV) to Ce(III) by steel components and the simultaneous oxidation of Ce(III) to Ce(IV) by ozone in a static mixer, has been developed. The model is experimentally validated by carrying out a corrosion experiment at 5 L scale in ~ 0.4 M solution of Ce(IV) in 4 M HNO3 at room temperature, by using non-radioactive AISI SS304L stainless steel components of different geometries viz. plate, pipe, elbow and T-Joint with a total surface area of 348 cm2 . Using the validated model, design simulations of a pilot metal decontamination facility are carried out, to illustrate the effect of process parameters on the equilibrium Ce(IV) concentration in the loop, which is critical to component corrosion and decontamination. For a given initial cerium salt concentration, increasing gas flow rate, liquid flow rate, ozone concentration, initial nitric acid concentration and volume of solution have been found to favour a desired flat Ce(IV) concentration profile in the loop;while increasing temperature and area of components led to a decline in the equilibrium Ce(IV) concentration. Additionally, reducing acidity of nitric acid has been found to limit the treatment time of components. Furthermore, the choice of a Ce(III) or Ce(IV) salt, as a source of cerium ions, has been shown to have no effect on the corrosion of metal components in a long run, when ozone regeneration of Ce(IV) is employed. Among the components of various geometries, relatively higher corrosion rates have been obser

关键词： Stainless steel

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Mechanistic Modeling of Continuous Radial Flow Chromatography for Capture Step Purification of Biosimilar Monoclonal Antibody Therapeutic

SSRN

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SSRN 2024年

作者： Deulgaonkar, Prashant Nadeem, Mohd Rana, Sunil Mahajani, Sanjay Tiwari, Sanjay Bhambure, Rahul Chemical Engineering and Process Development Division CSIR-National Chemical Laboratory Pune411008 India Ghaziabad201002 India Indian Institute of Technology Bombay Mumbai400076 India Biotechnology R&D Lupin Limited Pune412115 India

We demonstrate use of mechanistic modeling assisted designing of scalable and efficient continuous multicolumn radial Protein A chromatography based purification step for biosimilar monoclonal antibody therapeutic. Protein A chromatography using continuous multicolumn chromatography has several benefits, including reduced buffer use, increased productivity, and small footprint. Productivity and capacity utilization (CU) of the continuous radial CaptureSMB process under varying operating conditions was predicted using the general rate mechanistic model framework and validated with the experimental results. Effect of critical process parameters like mAb feed concentration (c0), loading breakthrough % (s), and residence time (RT) on productivity and capacity utilization of radial flow continuous Protein A chromatography were evaluated. Model predictions were validated using the experimental results proving the reliability and feasibility of the modeling approach. At 3.00±0.20 mg/mL feed model mAb concentration, the model-based approach predicts 20.33 g/L/h productivity (RT= 2 minute, s=80%) using MabSelect™ PrismA resin. By conducting the continuous CaptureSMB experiment under the same operating conditions, this productivity forecast was verified experimentally and found to be 20.45 g/L/h. The results demonstrate the use of mechanistic modeling framework to predict the performance of continuous radial flow CaptureSMB chromatography for biosimilar monoclonal antibody therapeutic purification. © 2024, The Authors. All rights reserved.

关键词： Radial flow

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Degradation of aniline blue dye in aqueous solution using ozonation as advanced oxidation process: Optimization and mechanism

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Journal of the Indian chemical Society 2025年第6期102卷

作者： Bhawsar, Aastha Bhutada, Dinesh Ghuge, Santosh School of Petroleum Polymer and Chemical Engineering Dr. Vishwanath Karad MIT World Peace University 124 Paud Road Kothrud Pune 411038 India Chemical Engineering and Process Development Division CSIR - National Chemical Laboratory Dr. Homi Bhabha Road Pune 411008 India

Aniline blue dye is widely used in various fields, including textile dyeing, biotechnological processes, and analytical chemistry research. However, its release into the environment without proper treatment can have serious adverse effects on human health and the ecosystem, emphasizing the need for effective management and remediation strategies. A limited number of studies are available in the literature employing advanced oxidation processes (AOPs) for the mineralization of aniline blue dye. Therefore, the present work explores ozonation as one of the AOPs to study the degradation aniline blue dye in aqueous solution. The experimental parameters like initial dye concentration, inlet ozone dose and initial dye solution pH were optimized in order to maximize aniline blue dye degradation efficiency. The direct and indirect degradation pathways were analyzed using t-butanol as a radical scavenger. The maximum degradation efficiency of 81.1 % was achieved at optimal experimental conditions of initial dye concentration of 250 mg/L, inlet ozone dose of 18g/h and initial dye solution pH 11 after 30 min of ozonation. The complete colour removal was observed after 15 min of ozonation at the optimized experimental conditions. The presence of radical scavenger t-butanol had no impact on colour removal efficiency indicating direct ozone molecule mechanism. However, COD removal efficiency was decreased with the addition of radical scavenger t-butanol suggesting indirect hydroxyl radical based mechanism. The experimental results suggested that ozonation is an effective and promising method for the degradation of aniline blue dye in aqueous solution, showcasing significant potential for its application in wastewater treatment. © 2025 Indian chemical Society

关键词： Aniline blue dye Degradation mechanism Ozonation

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INVESTIGATIONS AND ANALYSIS OF EARTH MATERIALS TOWARDS THE developmentS IN SOME ADVANCED chemical AND CATALYTIC USES 9th

INVESTIGATIONS AND ANALYSIS OF EARTH MATERIALS TOWARDS THE D...

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9th International Conference on Advanced Materials and Systems, ICAMS 2022

作者： Aluvihara, Suresh Kalpage, C.S. Bandaranayake, P.W.S.K. Bandara, W.M.A.T. Chelaru, Ciprian University of Peradeniya Chemical and Process Engineering Department Peradeniya Sri Lanka University of Peradeniya Physics Department Peradeniya Sri Lanka University of Peradeniya Chemistry Department Peradeniya Sri Lanka The National Research & Development for Textiles and Leather - Leather and Footwear Research Institute Division Bucharest Romania

Earth materials are some sort of valuable resources with some multiples uses in some of industrial purposes and they are obtaining some economical values based upon the demand and the abundance. According to the most of research and experiments that relevant with the characteristics of solid earth materials, mainly there were obtained and disclosed some various outstanding physic-chemical characteristics of a large number of earth materials including the applications of material processing, nano-materials, composite materials and hard materials. In the existing research there were expected to characterize some selected clay varieties, a dolomite variety and a feldspar variety which are available in Sri Lanka towards the developments especially in some advanced chemical and catalytic applications. The X-ray fluorescence (XRF) spectroscopic analysis and Scanning electron microscopic (SEM) analysis were done for all of selected materials. The X-ray diffraction (XRD) analysis was done for three different selected clays and the Fourier transforms infrared (FT-IR) spectroscopic analysis was done for three different clay types and for a dolomite variety. According to the obtained results for the research, there were found the presence of at least 75% of Fe as the major element in each of clay with some other trace metallic elements such as K, Ti, Ca, Ba and Zr in such clays, kaolinite, montmorillonite and some of Fe minerals namely as muscovite and glauconite in such clays with quartz as a non-clayey mineral. There were found some higher amount of calcite in the selected dolomite with a trace amount of K and also there were found some higher K and Ca amounts presence in the selected feldspar rocks. When comparing the obtained results with past research out comes and modifications of materials, it seems that these materials will be much useful in the industrial applications such as the catalytic activities, waste water treatment applications in the removal of heavy metals d

关键词： Dolomite

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A short review: Chemo-catalytic CO₂ insertion in amine and amino alcohols to produce linear and cyclic carbamates

Tetrahedron Green Chem

引用

Tetrahedron Green Chem 2023年 2卷

作者： Kondawar, Sharda Patil, Chetana Raylu, Sadhana Rode, Chandrashekhar Environmental Material Division CSIR-National Environmental Engineering Research Institute Nehru Marg Nagpur 440 020 India Chemical Engineering and Process Development Division CSIR-National Chemical Laboratory Dr. Homi Bhabha Road Pashan Pune 411008 India

The adverse effect of carbon dioxide occurred in past decade on environment, led researchers to use CO2 as a C1 building block for the synthesis of various commodity chemicals. Most of the drug molecules and polymers ...

The adverse effect of carbon dioxide occurred in past decade on environment, led researchers to use CO₂ as a C1 building block for the synthesis of various commodity chemicals. Most of the drug molecules and polymers have back bone of carbon chain which provides great opportunity to researchers, to make use of CO₂ as an abundant and renewable source of carbon. Chemo-catalytic synthesis of industrially important cyclic and open chain carbamate using amino alcohol/alcohol and amine in presence of CO₂ as carbonylating agent has got much more attention in recent years. This review focuses on the literature survey from 1986 to 2022 on carbamate synthesis and provides clear idea about prerequisite active sites in catalyst for the activation of CO₂ which is a major challenge. The details of mechanism proposed for the chemo-catalytic pathway has been discussed in detail in order to understand and design the novel and efficient catalyst system in near future in this demanding research field. © 2023

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Flow of lubricated granular material on an inclined plane

arXiv

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arXiv 2022年

作者： Ghodake, Ravindra S. Doshi, Pankaj Orpe, Ashish V. Chemical Engineering and Process Development Division CSIR-National Chemical Laboratory Pune411008 India Worldwide Research and Development Pfizer Products India Private Limited Mumbai400051 India Ghaziabad201002 India

We have studied the gravity driven flow of spherical shaped, millimetric sized granular material coated with aspherical, micron-sized, near frictionless lubricant particles. Experiments were performed on an inclined plane using two different sized particles for varying concentrations of the lubricant. The particle volumetric flow rate exhibits a non-monotonic behavior with increasing lubricant concentration. It shows an increase at smaller lubricant concentration followed by a decrease at higher lubricant concentration. The lubricant particles adheres to the granular particle surface thereby reducing the inter-particle friction. However, presence of lubricant particles at higher concentration damps out inter-particle collision thereby reducing the inter-particle momentum transfer. Non-monotonicity in the observed behavior is then conjectured to arise due to competing effects of inter-particle friction and inter-particle collision. The present work and the overall observed behavior therein provides a simple experimental system to characterise the effects of added lubricant material in pharmaceutical and other relevant industrial applications. Copyright © 2022, The Authors. All rights reserved.

关键词： Friction

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Enhancing exergy efficiency and environmental sustainability in pressure swing azeotropic distillation

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Cleaner Energy Systems 2024年 9卷

作者： Wavomba Mtogo, Jonathan Wanyaga Mugo, Gladys Mizsey, Peter Department of Chemical and Environmental Process Engineering Budapest University of Technology and Economics Budapest 1111 Hungary Chemical Engineering Division Kenya Industrial Research and Development Institute P.O. Box 30650 Nairobi 00100 Kenya Advanced Materials and Intelligent Technologies Higher Education and Industrial Cooperation Centre University of Miskolc Egyetemváros Miskolc H-3515 Hungary

This study explores the economic, energetic, exergy efficiency, and environmental benefits of energy integration in pressure-swing distillation, focusing on the separation of tetrahydrofuran/water and acetone/chloroform azeotropes. Heat integration and heat pump techniques are applied to reduce energy consumption. Three energy-efficient configurations are examined, comparing total annual cost (TAC), total energy consumption (TEC), CO₂ emissions, and second-law efficiency. In the tetrahydrofuran/water system, heat integration and heat pump technologies outperform conventional processes, achieving up to 50.2% TAC reduction, 59.6% TEC reduction, 82.8% CO₂ emission reduction, and thermodynamic efficiencies up to 23.5%. In the acetone/chloroform system, similar improvements are observed, with up to 70.9% TAC reduction, 87.2% CO₂ emission reduction, and thermodynamic efficiencies up to 17.6%. These findings demonstrate the effectiveness of energy-saving strategies, endorsing process intensification for environmentally sustainable azeotropic mixture separations. © 2024 The Author(s)

关键词： Azeotrope CO2 emissions Exergy analysis Pressure-swing distillation

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