Article
Chemistry, Multidisciplinary
Zakir Ullah, Kang Kim, Arramshetti Venkanna, Hye Su Kim, Moon Il Kim, Mi-hyun Kim
Summary: In this study, the pnicogen bonding of epi-cinchonidine was simulated using density functional theory, showing the dominant site of interaction at the quinoline ring rather than the hydroxyl group. The UV-Vis spectra of the complex were calculated and compared with experimental measurements to compare hydrogen bonding and pnicogen bonding in epi-CD.
FRONTIERS IN CHEMISTRY
(2021)
Article
Chemistry, Physical
S. K. Alghamdi, F. Abbas, R. K. Hussein, A. G. Alhamzani, N. T. El-Shamy
Summary: In this study, the spectral and electronic properties of a molecule were explored using density functional theory, and its antifungal activity was evaluated using molecular docking. The results showed that the molecule had considerable chemical activity and favorable drug-like properties. The molecular docking study confirmed its strong inhibitory potential against the target enzyme for antifungal medications. These findings are important for the development of new antifungal drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Segun D. Oladipo, Tunde L. Yusuf, Sizwe J. Zamisa, Micheal Shapi, Tomilola J. Ajayi
Summary: The synthesis, characterization, and theoretical analysis of a new Schiff base compound were reported in this study. Experimental and theoretical results showed good agreement in terms of geometric and spectroscopic parameters.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
H. K. Mallick, Yajun Zhang, Jagabandhu Pradhan, M. P. K. Sahoo, A. K. Pattanaik
Summary: Traditionally, dopant concentration variation was believed to be the primary factor in activating and modulating the optical properties of semiconducting oxides, particularly the band gap. However, this work shows that secondary factors such as particle size and oxygen vacancy concentration also play a decisive role in determining the nature of the band gap. The study aims to resolve the longstanding controversy about the band gap in Al doped SnO2, demonstrating that the band gap increases with Al doping, among other findings.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
W. Abisha, D. Arul Dhas, I. Hubert Joe, B. Gunasekaran, S. Sindhusha
Summary: A prospective anti-fungal compound, 2-amino pyridinium nicotinate (2APNA), was synthesized and characterized. Various analysis methods were used to confirm the molecular structure and evaluate the compound's efficacy against fungicidal strains.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Physics, Multidisciplinary
G. Amudha, R. Santhakumari, D. Chandrika, S. Mugeshini, N. Rajeswari, Suresh Sagadevan
Summary: In this study, pyrazolemethoxy benzaldehyde (PMB) crystals were synthesized and analyzed using various methods. The crystal structure was determined using single-crystal X-ray diffraction, while the vibrational modes of functional groups were identified using FTIR-FT-Raman spectroscopy. UV-visible spectral analysis and photoluminescence studies were conducted to investigate the optical properties of the crystals. Thermal stability of the PMB crystal was determined using thermogravimetric and differential thermal analysis. Additionally, density functional theory calculations were performed to further analyze the properties of the crystal.
CHINESE JOURNAL OF PHYSICS
(2022)
Article
Multidisciplinary Sciences
Ramesh Rijal, Manoj Sah, Hari Prasad Lamichhane
Summary: In this study, the ground state molecular energy, vibrational frequencies, and HOMO-LUMO analysis of the title compound were calculated using density functional theory with the B3LYP/6-311 + G(d,p) basis set in Gaussian 09 W software. The FT-IR spectrum of pseudoephedrine was computed in the gas phase and in the presence of solvent water for both neutral and anionic structures. Vibrational spectra TED assignments were made in the intense region, and noticeable frequency shifts were observed upon isotopic substitution of carbon atoms. The reported values and HOMO-LUMO mappings indicate the possibility of charge transfers within the molecule. A MEP map and Mulliken atomic charges were also calculated. UV-Vis spectra were illustrated and explained using a TD-DFT approach from frontier molecular orbitals.
Article
Spectroscopy
D. Pankin, A. Povolotckaia, E. Borisov, M. Belyakov, S. Borzenko, A. Gulyaev, M. Moskovskiy
Summary: The structure and rotational conformers of the rubrofusarin molecule were investigated using DFT approach. It was found that stable molecules have a group symmetry close to Cs. The rotation of the methoxy group had the smallest potential barrier. The modelling of vibrational spectra and electronic singlet transition were carried out, showing a small shift in absorption bands wavelength for the methoxy group rotation conformer and a larger shift for the tautomer.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Gioele Colombo, G. Attilio Ardizzoia, Julien Furrer, Bruno Therrien, Stefano Brenna
Summary: Several boron compounds with different substituents have been synthesized and characterized for their photophysical properties. TD-DFT calculations were used to define electronic transitions, which were validated by NTOs shapes. The HOMO-LUMO energy gap was correlated to the electronic properties of the substituent R on the phenolic ring.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Sunil L. Dhonnar, Vishnu A. Adole, Rahul A. More, Nutan V. Sadgir, Bapu S. Jagdale, Thansing B. Pawar, Mohamed I. Elzagheid, Lydia Rhyman, Ponnadurai Ramasami
Summary: This study synthesized and analyzed two novel oxadiazole derivatives using experimental and computational methods, and investigated their spectra, structural parameters, charge transfer, and reactivity. The experimental results showed that these compounds exhibited moderate antibacterial and antifungal activity.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Szilard Pesek, Maria Lehene, Adrian M. Branzanic, Radu Silaghi-Dumitrescu
Summary: The nature of the blue color in the iodine-starch reaction is still debated, but it is generally believed that the blue color comes from the charge-transfer between iodide ions and I-2 molecules inside the amylose helix. Experimental and computational studies suggest that the best candidate for the blue complex is an I-2-I-5-I-2 unit.
Article
Biochemistry & Molecular Biology
Zakir Ullah, Prasad M. Sonawane, Y. Sheena Mary, Y. Shyma Mary, Pratap Mane, Brahmananda Chakraborty, David G. Churchill
Summary: The discovery and application of new optical techniques are essential for future diagnostics and therapy applications, such as predicting features in surface-enhanced Raman spectroscopy and drug delivery, highlighting the importance of studying chromophore-chromophore interactions.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Multidisciplinary
Kaijin Liu, Jiaxue Niu, Ling Liu, Fangzhen Tian, Hongmei Nie, Xiaoyu Liu, Ke Chen, Ruoli Zhao, Si Sun, Menglu Jiao, Maoye Tian, Xinyu Sun, Lanfei Niu, Xinyi Sun, Hao Wang, Wei Long, Liefeng Feng, Xiaoyu Mu, Xiao-Dong Zhang
Summary: Chitosan-coated Se nanozymes were developed with 23-fold higher antioxidative activity than Trolox, and bovine serum albumin-coated Te nanozymes showed stronger prooxidative biocatalytic effects. This work provides a new strategy for improving the catalytic activities of Se and Te nanozymes.
Article
Chemistry, Physical
Zakir Ullah, Hyun Jee Kim, Sooin Jang, Y. Sheena Mary, Hyung Wook Kwon
Summary: The adsorption of AHP on Corenene and various doped Coronene materials was studied using DFT and TDFT simulations. The AHP-NNP complex was found to be the most stable among the studied systems. Various factors including adsorption energy, charge analysis, and FMO were considered in the study.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Wanqiang Liu, Qian Liu, Chongchen Xiang, Hu Zhou, Lihui Jiang, Yingping Zou
Summary: This study investigates the UV-Vis absorption spectra of acceptors and donors in organic solar cells using DFT and TD-DFT, finding accurate functional predictions and electron transition mechanisms. It also reveals matching HOMO and LUMO energy levels in the molecules, offering insights into UV-Vis spectra formation and theoretical guidance for organic photovoltaic material design.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Arindam Mal, Rakesh K. Mishra, Vakayil K. Praveen, M. Abdul Khayum, Rahul Banerjee, Ayyappanpillai Ajayaghosh
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2018)
Article
Chemistry, Multidisciplinary
Abha Pandey, Ajit Kumar, Siddharth Vishwakarma, Kaushal Kumar Upadhyay
Article
Chemistry, Organic
Jith C. Janardhanan, Rakesh K. Mishra, Gourab Das, Suresh Sini, Purushothaman Jayamurthy, Cherumuttathu H. Suresh, Vakayil K. Praveen, Narayanapillai Manoj, Beneesh P. Babu
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2018)
Review
Chemistry, Multidisciplinary
Vakayil K. Praveen, Balaraman Vedhanarayanan, Arindam Mal, Rakesh K. Mishra, Ayyappanpillai Ajayaghosh
ACCOUNTS OF CHEMICAL RESEARCH
(2020)
Article
Chemistry, Multidisciplinary
Arindam Mal, Samiyappan Vijayakumar, Rakesh K. Mishra, Jubi Jacob, Renjith S. Pillai, B. S. Dileep Kumar, Ayyappanpillai Ajayaghosh
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Review
Environmental Sciences
Ravindra Kumar Gautam, Mandavi Goswami, Rakesh K. Mishra, Preeti Chaturvedi, Mukesh Kumar Awashthi, Ram Sharan Singh, Balendu Shekhar Giri, Ashok Pandey
Summary: The application of agrochemicals and synthetic organic dyes in the agricultural sector poses environmental challenges, but biochar shows promise in removing these toxic substances and could be applied on a larger scale and in diverse environments. Research focuses on the technical parameters of biochar and its effectiveness in pollutant removal, urging for more studies in real water and soil samples.
Article
Environmental Sciences
Shivam Rawat, Rakesh K. Mishra, Thallada Bhaskar
Summary: This review summarizes the preparation methods of biomass-derived carbon materials and discusses their applications in supercapacitor electrodes, along with the associated challenges and perspectives.
Article
Green & Sustainable Science & Technology
Parul Shukla, Balendu Shekhar Giri, Rakesh K. Mishra, Ashok Pandey, Preeti Chaturvedi
Summary: Biochar has gained increasing attention in various applications such as soil remediation, wastewater treatment, and electrode materials. Engineered biochar composites have the potential to enhance adsorption efficiency and removal of toxic compounds.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2021)
Article
Chemistry, Physical
Virendra Kumar, Uzra Diwan, Nidhi Tyagi, Rakesh K. Mishra, Manish Kumar Singh, K. K. Upadhyay
Summary: A rationally designed fluorescent probe (R-1) constructed on a coumarin platform distinguished Zn2+ and Cu2+ ions through different mechanistic approaches at nanomolar concentrations. The probe exhibited fluorescence upon interaction with Zn2+ and reverted back to its dark state in the presence of Cu2+. The structural details of R-1 and its ensemble with Zn2+ were determined through single-crystal XRD studies, revealing intriguing coordination polymeric supramolecular structures.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Energy & Fuels
Lingamoorthy Sivasankaran, Sourava Chandra Pradhan, Rakesh K. Mishra, Suraj Soman, Ayyappanpillai Ajayaghosh
Summary: Cobalt-based redox mediators are considered promising alternatives to conventional electrolyte in dye sensitized solar cells. This study systematically investigates the structure-property correlations of two cobalt redox mediators, revealing the suppressing effect of bulky t-butyl groups on recombination between TiO2 and redox mediator.
Article
Chemistry, Inorganic & Nuclear
Nidhi Tyagi, Ovender Singh, Rakesh K. Mishra, Kaushik Ghosh
INORGANICA CHIMICA ACTA
(2020)
Article
Chemistry, Multidisciplinary
Rakesh K. Mishra, Samiyappan Vijayakumar, Arindam Mal, Varsha Karunakaran, Jith C. Janardhanan, Kaustabh Kumar Maiti, Vakayil K. Praveen, Ayyappanpillai Ajayaghosh
CHEMICAL COMMUNICATIONS
(2019)
Article
Chemistry, Inorganic & Nuclear
Abha Pandey, Sharad Kumar Asthana, Anand Prakash, Jagat Kumar Roy, Ida Tiwari, K. K. Upadhyay
DALTON TRANSACTIONS
(2019)
Article
Chemistry, Multidisciplinary
P. V. Santhini, V Jayadev, Sourava C. Pradhan, Sivasankaran Lingamoorthy, P. R. Nitha, M. Chaithanya, Rakesh K. Mishra, Narayanan K. N. Unni, Jubi John, Suraj Soman
NEW JOURNAL OF CHEMISTRY
(2019)
Article
Chemistry, Multidisciplinary
Vellekkatt Jamsheena, Rakesh K. Mishra, Kollery S. Veena, Suresh Sini, Purushothaman Jayamurthy, Ravi S. Lankalapalli
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
