Article
Biochemistry & Molecular Biology
Sharda Shukla, R. Nishanth Rao, Harshavardhan Bhuktar, Rebecca Kristina Edwin, Trinath Jamma, Raghavender Medishetti, Sharmistha Banerjee, Varadaraj Bhat Giliyaru, Gautham G. Shenoy, Srinivas Oruganti, Parimal Misra, Manojit Pal
Summary: 5,5-disubstituted pyrazolo[4,3-d]pyrimidinone derivatives were found to be potential inhibitors of chorismate mutase. Among them, compounds 3b and 3c showed significant inhibition against MtbCM in vitro and no significant toxicity to mammalian cells.
BIOORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Sidda Ramarao, Mohanreddy Pothireddy, Rapolu Venkateshwarlu, Krishna Murthy V. R. Moturu, Vidavalur Siddaiah, Ravikumar Kapavarapu, Rambabu Dandela, Manojit Pal
Summary: Due to the importance of the quinazolinone framework in medicinal and pharmaceutical chemistry, efforts have been made to establish convenient methods for the synthesis of quinazolinone derivatives. This study reports a rapid construction of the 4(3H)-quinazolinone ring under ultrasound irradiation, using an iodine mediated reaction of 2-aminobenzamide or its derivatives with readily available alcohols in aqueous DMSO. A series of 4(3H)-quinazolinone derivatives were prepared with various substituents, and their potential as inhibitors for the target enzyme Mt-bCM was evaluated. The results showed good activities for certain compounds, and the study also provided insights into the structure-activity relationship.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Yaakov Kleeorin, William P. Russ, Olivier Rivoire, Rama Ranganathan
Summary: Protein structure, function, and evolution are influenced by interactions between amino acids. Modeling these interactions based on empirical statistics of protein sequences can help define them. However, the current approach fails to represent these interactions equally due to limited sampling, which affects the predictions of tertiary contacts and the identification of functionally relevant residue networks called sectors. This study lays the foundation for better understanding and improving protein evolution models.
Article
Chemistry, Multidisciplinary
Narender Addu, Hinuja Miriyala, Ravikumar Kapavarapu, Sunder Kumar Kolli, Manojit Pal
Summary: The synthesis of spiroindoline-3,2'-quinazoline derivatives using Wang-OSO3H as a catalyst and their evaluation against MtbCM (Mycobacterium tuberculosis Chorismate Mutase) in silico and in vitro are reported. The docking studies revealed the binding of these compounds on the external surface pockets of the MtbCM active site cavity.
Article
Chemistry, Physical
Venkateswara Rao Sangepu, Kirti Kumar Jain, Rama Devi Bhoomireddy, Deepika Sharma, Rapolu Venkateshwarlu, Ravikumar Kapavarapu, Rambabu Dandela, Manojit Pal
Summary: A series of molecules based on 4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide were explored as potential inhibitors of chorismate mutase (CM), and evaluated through in silico docking. The ultrasound assisted one-pot synthesis of target molecules, 6-arylpyrazolo[4',3':4,5]pyrimido[2,1-a]isoquinolin-8(9H)one derivatives, was carried out based on promising docking results. Several compounds showed good interaction with Mtb CM and exhibited encouraging inhibition in vitro.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Renata de A. B. Assis, Cintia H. D. Sagawa, Paulo A. Zaini, Houston J. Saxe, Phillip A. Wilmarth, Brett S. Phinney, Michelle Salemi, Leandro M. Moreira, Abhaya M. Dandekar
Summary: The walnut pathogen Xanthomonas arboricola pv. juglandis may suppress its virulence response by secreting chorismate mutase, improving bacterial survival in plant tissues.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemical Research Methods
Sowmya Ramaswamy Krishnan, Navneet Bung, Siladitya Padhi, Gopalakrishnan Bulusu, Parimal Misra, Manojit Pal, Srinivas Oruganti, Rajgopal Srinivasan, Arijit Roy
Summary: The development of novel anti-tuberculosis drugs targeting Mycobacterium tuberculosis (Mtb) is of great importance due to drug resistance. This study proposes a structure-based drug design algorithm using deep learning methods to design new anti-tuberculosis agents. By eliminating the need for a curated target-specific small molecule dataset, this method shows promise in accelerating the search for new antimicrobial agents.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Microbiology
Qiguang He, Yao Liu, Peng Liang, Xiaomiao Liao, Xiang Li, Xiao Li, Dou Shi, Wenbo Liu, Chunhua Lin, Fucong Zheng, Weiguo Miao
Summary: A novel secreted Cmu effector, EqCmu, from rubber powdery mildew fungus was identified, lacking signal peptide and exhibiting characteristics of non-classically secreted proteins. EqCmu can promote infection in plants and regulate plant SA synthesis.
MICROBIOLOGICAL RESEARCH
(2021)
Article
Plant Sciences
M. Andrade-Marcial, E. Ruiz-May, J. M. Elizalde-Contreras, N. Pacheco, E. Herrera-Pool, C. De-la-Pena
Summary: This study conducted a proteome analysis on albino and variegated somaclonal variants of Agave angustifolia Haw. It revealed significant changes in amino acid metabolism in plants lacking chloroplasts, highlighting the crucial role of chloroplasts in this process. These findings provide insights into the survival mechanisms of albino plants and their relationship with amino acid metabolism.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2023)
Article
Oncology
Hyein Jeong, So-Young Lee, Hyejun Seo, Dong Hyun Kinnar, Duhyung Lee, Bum-Joon Kim
Summary: The study demonstrates the potential of TBCM as an immunoadjuvant for DC-based cancer immunotherapy. TBCM can activate DCs and induce a strong anticancer immune response, inhibiting tumor growth and metastasis through functional cytotoxic T lymphocyte-mediated oncolytic activity and inhibition of cancer proliferation- and metastasis-related genes.
Article
Microbiology
Min-Jeong Kim, Hye-Jeong Jo, Hae-Jin Sohn, Ho-Joon Shin, Fu-Shi Quan, Hyun-Hee Kong, Eun-Kyung Moon
Summary: This study evaluated the diagnostic potential of polyclonal antibodies targeting the chorismate mutase (CM) of the Acanthamoeba spp. The antibodies specifically detected Acanthamoeba antigens in animal models, highlighting the importance of antibody-based diagnosis for early and differential diagnosis of AK in clinical settings.
Article
Chemistry, Medicinal
Simita Das, Krushnamurthy Pattanayakanahalli Henjarappa, Nilkamal Mahanta
Summary: We report the first in vitro study of two early enzymes, PpgH and PpgG, involved in the biosynthesis of the antibiotic Promysalin. This study provides insights into the functions and mechanisms of these enzymes and lays the foundation for further research on the Promysalin biosynthetic pathway.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
R. Lipsh-Sokolik, O. Khersonsky, S. P. Schroder, C. de Boer, S. -Y. Hoch, G. J. Davies, H. S. Overkleeft, S. J. Fleishman
Summary: An atomistic and machine learning strategy called CADENZ was used to design enzyme fragments that combine to form diverse, low-energy structures with stable catalytic configurations. This strategy was applied to endoxylanases and resulted in the recovery of thousands of structurally diverse enzymes using activity-based protein profiling. Functional designs showed high active-site preorganization and more stable and compact packing outside the active site. Implementing these findings into CADENZ led to a 10-fold improved hit rate and over 10,000 recovered enzymes. This design-test-learn loop can be applied to any modular protein family, providing vast diversity and general principles for protein design.
Article
Chemistry, Multidisciplinary
Bo Li, Xingyi Guan, Song Yang, Yike Zou, Wen Liu, K. N. Houk
Summary: This study reveals different mechanisms employed by PyrE3 and PyrI4 in catalyzing Diels-Alder reactions, highlighting the diversity of nature's evolutionary strategies for this reaction.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Plant Sciences
Jorge El-Azaz, Francisco M. Canovas, Belen Barcelona, Concepcion Avila, Fernando de la Torre
Summary: The research revealed that a key step in the biosynthesis of Phenylalanine in plants experienced feedback de-regulation during evolution, leading to a relaxation of regulation in certain ADT enzymes and a significant accumulation of Phenylalanine in plant tissues, enabling the massive production of compounds like lignin.
Review
Chemistry, Analytical
Sagnik Das, Subhajit Mojumder, Debdulal Saha, Mrinal Pal
Summary: In this review, the significant effects of various parameters on the sensing behavior of semiconductor metal oxide (SMO) based chemiresistive gas sensors have been discussed in detail. The study systematically reviewed the impact of different material and operating condition aspects on the gas sensing performance of SMO sensors. The importance of long-term stability and high-throughput synthesis techniques in practical applications was emphasized, and the future prospects of SMO-based sensors in personalized healthcare were briefly outlined.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Chemistry, Applied
Ramanna Jatoth, Praveen Kumar Naikawadi, Boyapally Bhaskar, Kishan Gugulothu, Peramalla Edukondalu, K. Shiva Kumar
Summary: Metal-free TFA promoted arylation/heteroarylation was achieved under mild conditions via the reaction of chloro-derivatives of nitrogen heterocycles with electron rich arenes/heteroarenes. It was also observed that TFA was able to facilitate other reactions, resulting in the formation of fused N-heterocycles.
ADVANCED SYNTHESIS & CATALYSIS
(2022)
Review
Chemistry, Analytical
Stephen A. Wise, Ryan P. Rodgers, Christopher M. Reddy, Robert K. Nelson, Elizabeth B. Kujawinski, Terry L. Wade, Andres D. Campiglia, Zhanfei Liu
Summary: Analytical techniques for chemical analysis of oil and its transformation products have greatly benefited from research following the Deepwater Horizon oil spill. Advanced gas chromatography and high-resolution mass spectrometry have provided a better understanding of the composition and complexity of oil, while novel separation approaches have increased the information available on spilled oil. The development of these techniques is important for future oil spills and investigations into the fate and effects of petroleum and dispersants.
CRITICAL REVIEWS IN ANALYTICAL CHEMISTRY
(2023)
Article
Environmental Sciences
Boyapally Bhaskar, Matta Raghavender, Bandameeda Ramesh Naidu, Katta Venkateswarlu, K. Shiva Kumar
Summary: In the past four decades, tremendous research has been conducted on Pd-catalyzed Suzuki-Miyaura cross-coupling (SMC) due to its significance in constructing biaryl motifs of several complexes and simple organic compounds. The use of organic solid waste-derived materials in benign solvents like water for SMC is a notable achievement. This article reports the usability of water extract of Tamarindus indica seeds ash as a renewable base and reaction medium for Pd(OAc)(2)-catalyzed SMC reaction at room temperature.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Organic
Sailaja Garrepalli, Ramesh Gudipati, Kunta Ravindhranath, Manojit Pal
Summary: This article presents new synthetic methods for the enantiomer (4S, 12aR) and ethoxy acetamide, as well as an environmentally friendly alternative for the synthesis of impurity B. The synthesized impurities were characterized and analyzed, confirming the feasibility and suitability of the developed methods.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Organic
Shweta Rai, Polasani Samatha, Ramunaidu Addipilli, Prathama S. Mainkar, Prabhakar Sripadi, Raju Adepu, Srivari Chandrasekhar
Summary: This study demonstrates the use of Poly(ethylene glycol) dimethyl ethers (PEGDMEs) as solvents for various aryne reactions without the need for any additives. The reactions proceed efficiently and the desired products can be obtained in good yields. Furthermore, the advantage of PEG solvent recycling is shown in this work.
SYNTHESIS-STUTTGART
(2022)
Article
Chemistry, Organic
Baitinti Muralidhar, Govada Grace Victoria, K. Shiva Kumar, Sabbasani Rajasekhara Reddy
Summary: Chromene-fused heterocyclic compounds have interesting biological and physiochemical properties, making the design and development of such molecules a significant interest in synthetic organic chemistry. In this study, an innovative ligand- and additive-free synthetic approach using CuCl2 as a sustainable catalyst was reported, resulting in the formation of various chromene-fused compounds under one-pot, base-free conditions. This regioselective approach allowed for a broad substrate scope and good product yields.
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Jadhav Rahul Dhanaji, Polasani Samatha, Silver Raju, Prathama S. Mainkar, Raju Adepu, Srivari Chandrasekhar
Summary: The aryne insertion reaction with 2-aroyl malonates/cyanoesters leads to the formation of diarylmethane or chromones, depending on the substitution on the aryne ring. Chromones are generated when an electronegative atom is present at the ortho position of arynes, while other arynes undergo a cascade double aryne insertion to form diarylmethanes.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Snehasis Mishra, Kaustav Das, Sujan Chatterjee, Panchanan Sahoo, Sudip Kundu, Mrinal Pal, Asim Bhaumik, Chandan Kumar Ghosh
Summary: Carbon dots (CQDs) with tunable fluorescence emission and excitation, high water solubility, good photostability, and biocompatibility are considered promising for tumor theranostics. This study focused on the synthesis and characterization of highly fluorescent CQDs from orange juice. CQD/Ag heterostructures were also synthesized and their photostability and characterization were investigated. Cellular toxicity measurements were conducted to select the superior CQD/Ag heterostructure in the human colorectal carcinoma (HCT 116) cell line, along with the observation of cell death signaling through the ROS-dependent mitochondrial-mediated pathway.
Article
Chemistry, Multidisciplinary
Monalisa Adhikari, Sagnik Das, Dipankar Chattopadhyay, Debdulal Saha, Mrinal Pal
Summary: Recently, there has been significant interest in the precise detection of VOCs, especially acetone, ammonia, and alcohol, due to their importance in industrial safety, environmental monitoring, and human health. This article reports on a chemiresistive sensor based on polypyrrole nanotubes (PPNT) for the selective detection of trace acetone vapor at room temperature. The PPNT sensor demonstrated a high response to trace acetone vapor with a low detection limit and quick response and recovery times.
Article
Chemistry, Organic
Kailas V. Preeti, Kailas V. Kallurkar, Prathama S. Mainkar, Raju Adepu, Srivari Chandrasekhar
Summary: A concise route for the synthesis of dihydrobenzo-[j]-phenanthridinones has been developed using an aryne annulation strategy under metal-free reaction conditions. The reaction involves multiple C-C and C-N bond cleavages/formations through Diels-Alder reaction, aromatization-driven C-N bond cleavage, and amide formation.
Article
Chemistry, Multidisciplinary
Narender Addu, Hinuja Miriyala, Ravikumar Kapavarapu, Sunder Kumar Kolli, Manojit Pal
Summary: The synthesis of spiroindoline-3,2'-quinazoline derivatives using Wang-OSO3H as a catalyst and their evaluation against MtbCM (Mycobacterium tuberculosis Chorismate Mutase) in silico and in vitro are reported. The docking studies revealed the binding of these compounds on the external surface pockets of the MtbCM active site cavity.
Article
Chemistry, Organic
Y. Bharath Chaithanya Kumar, Polasani Samatha, Prathama S. Mainkar, Raju Adepu
Summary: Rhodium catalyzed alkyne-tethered intramolecular annulation has been successfully demonstrated for the synthesis of tetracyclic carbazole skeletons, resulting in a series of five to eight-membered pyrido[3,2,1-jk]carbazoles. This atom economical annulation proceeds under mild reaction conditions and offers a broad substrate scope.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Gangireddy Sujeevan Reddy, Sharda Shukla, Harshavardhan Bhuktar, Kazi Amirul Hossain, Rebecca Kristina Edwin, Varadaraj Bhat Giliyaru, Parimal Misra, Manojit Pal
Summary: In this study, structurally similar benzofuran derivatives were designed and evaluated for their inhibitory activity against chorismate mutase. The molecules showed strong interactions with the target enzyme and were synthesized in high yields. Three compounds exhibited promising inhibition in vitro and could be of interest in the development of new anti-tubercular agents.
Article
Chemistry, Multidisciplinary
Sagnik Das, Uttam K. Ghorai, Rajib Dey, Chandan K. Ghosh, Mrinal Pal
Summary: This study reports the achievement of highly reproducible, stable, and intense white phosphorescence from phase-pure zinc oxide nanopowder synthesized by a simple, low temperature process. The white light emission has appreciable quantum yield and cool/near cool correlated color temperature, making it suitable for W-LED applications. The presence of zinc interstitial and oxygen interstitial defects responsible for the white phosphorescence was confirmed, and a defect chemistry-based thermodynamic interpretation was proposed to explain the white emission adequately.
NEW JOURNAL OF CHEMISTRY
(2022)
