Article
Chemistry, Physical
B. Sreenivas, L. Ravindranath, K. Srishailam, Jai Kishan Ojha, B. Venkatram Reddy
Summary: This study investigated the properties of 2-chloro-5-methyl pyrimidine and 2,4-dichloro-5-methyl pyrimidine using density functional theory and quantum chemical calculations. The research focused on torsional potentials, optimized geometry, vibrational assignments, inter-molecular hydrogen bonds, and electronic transitions. The results showed good agreement between experimental and calculated frequencies, indicating the reliability of the study.
MOLECULAR SIMULATION
(2022)
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
Chemistry, Organic
Apoorva Dwivedi, Abhishek Kumar
Summary: This study analyzed the FTIR and FT-Raman spectra of N-(4-Bromophenyl)-4-nitrobenzamide and compared different method combinations to calculate vibrational frequencies. The results showed good agreement with experimental spectra and indicated potential applications in electro-optical fields. Docking results suggested the compound's effectiveness as an antibacterial drug.
POLYCYCLIC AROMATIC COMPOUNDS
(2021)
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, Applied
Esra Barim, Feride Akman
Summary: This study successfully synthesized a novel benzofuran-based acrylamide monomer, BBFA, and characterized its chemical structure using nuclear magnetic resonance, infrared, and UV-visible spectrophotometer. Computational studies were conducted to determine the molecular geometry and vibration assignments of the BBFA monomer, as well as the nucleophilic and electrophilic regions. The theoretical spectroscopic data of the monomer were consistent with the experimental data, showing its potential reactivity in various applications.
PIGMENT & RESIN TECHNOLOGY
(2022)
Article
Chemistry, Physical
Fazilath A. Basha, F. Liakath Ali Khan, S. Muthu, M. Raja
Summary: This study investigates the structural, wavefunctional, electronic, and charge transfer properties of 8-Quinolinesulfonamide using DFT tools, including the analysis of monomer and dimer forms. Calculated energies of HOMO and LUMO represent electron excitation properties, while MEP analysis identifies electrophilic and nucleophilic sites. Spectroscopic wavenumbers, UV-Visible spectrum, natural bond orbital analysis, as well as druglikeness and molecular docking studies were also conducted.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Sheikh Abdul Majid, Jan Mohammad Mir, Muzzaffar A. Bhat, Aabid Hussain Shalla, Abhishek Pandey, Taibi Ben Hadda, Magda H. Abdellattif
Summary: Schiff bases are important molecular scaffolds in the industrial and medicinal fields. This study reports the synthesis and characterization of a new Schiff base ligand, and verifies its structure through experimental and computational methods. Furthermore, molecular docking and antimicrobial studies demonstrate the bioactivity of the Schiff base.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
S. Janani, Hemamalini Rajagopal, S. Muthu, S. Aayisha, M. Raja
Summary: In this study, spectroscopic investigations were used to characterize 1-Benzyl-4-(N-Boc-amino)piperidine, and its molecular structure, vibrational frequencies, conformational preferences were studied using Density Functional Theory. The compound's anticancer activity and performance on different protein targets were also investigated, along with other properties such as HOMO-LUMO bandgap energy and electron excitation analysis.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Polymer Science
J. S. Singh, Mohd Shahid Khan, Saeed Uddin
Summary: In this study, the density functional theory was used to calculate the molecular structure and vibrational modes of 5-chlorouracil, and the Raman and IR spectra were analyzed. The charge transfer properties and energy gap of 5-chlorouracil were studied using HOMO and LUMO energy analysis. The charge distribution concept was evaluated using electron density mapping and electrostatic potential plotting.
Article
Chemistry, Physical
G. Karpagakalyaani, J. Daisy Magdaline, T. Chithambarathanu
Summary: Experimental and theoretical analysis of FT-IR and FT-Raman spectra of ENA, NHD, and MNA were conducted, with complete vibrational assignments supported by normal coordinate analysis and potential energy distributions. Various calculations including equilibrium geometry, natural bond orbital, and TD-DFT were performed, in addition to in-silico studies on drug likeness and antibacterial activities. ENA and NHD showed higher inhibiting abilities than MNA against bacterial diseases based on molecular docking and QSAR analysis.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
M. A. M. El-Mansy, W. Osman, H. Abdelsalam
Summary: The study demonstrates that adding thiophenes can improve the linear optical properties of nanoclusters, while adding pyrroles enhances the nonlinear properties. Hetero BiQD nanoclusters exhibit more efficient optical responses compared to pristine and homo nanoclusters.
Article
Chemistry, Organic
W. Abisha, D. Arul Dhas, S. Balachandran, I. Hubert Joe
Summary: In this study, spectroscopic techniques were used to characterize dimethomorph and analyze its structural and vibrational properties. The experimental results were compared with theoretical calculations, showing good agreement in terms of geometrical parameters and vibrational frequencies. Molecular docking and drug likeness factor calculations confirmed the bioactivity of dimethomorph. In-vitro analysis demonstrated its inhibitory effect against fungal pathogens.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Medicinal
Somaia S. Abd El-Karim, Manal M. Anwar, Nesreen S. Ahmed, Yasmin M. Syam, Samia A. Elseginy, Hanan F. Aly, Eman A. Younis, Wagdy K. B. Khalil, Kawkab A. Ahmed, Faten F. Mohammed, Maha Rizk
Summary: A series of novel benzofuran-based compounds were synthesized and investigated as acetylcholinesterase inhibitors. Compound 7c showed promising inhibitory activity and antioxidant activity, making it a potential candidate for the treatment of Alzheimer's disease.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Antony Danish Isravel, Jebasingh Kores Jeyaraj, Sasitha Thangasamy, Winfred Jebaraj John
Summary: Tolcapone is a stable molecule with hydrogen bond donor and acceptor system, which enhances its stability. Various analyses suggest that the molecule is more prone to nucleophilic attack and exhibits steric effect, Van der Waals force, and hydrogen bond interactions.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Shashi Janeoo, Reenu, Amandeep Saroa, Rakesh Kumar, Harminder Kaur
Summary: This study theoretically investigated bioactive fluorine-containing quinoline derivatives and compared them with experimental data. The results showed a high degree of concordance between theoretical calculations and experimental results, and the compounds exhibited comparable nonlinear optical properties and polarizability.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Priya Shree, Priyanka Mishra, Chandrabose Selvaraj, Sanjeev Kumar Singh, Radha Chaube, Neha Garg, Yamini Bhusan Tripathi
Summary: By utilizing molecular docking and molecular dynamics simulation, this study identifies potential phytochemicals from medicinal plants that could inhibit SARS-CoV-2 and possess drug-like properties.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Prassan Choudhary, Arpan Bhowmik, Hillol Chakdar, Mohammad Aqueel Khan, Chandrabose Selvaraj, Sanjeev Kumar Singh, Kumar Murugan, Sunil Kumar, Anil Kumar Saxena
Summary: This study investigated the biological role of PqqB in phosphate solubilization using molecular interactions and dynamics. The results suggested that PqqB plays a crucial role in transporting PQQ to the periplasm for glucose oxidation, after cyclization of AHQQ to PQQ by PqqC.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Review
Biochemistry & Molecular Biology
Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Petra Krafcikova, Evzen Boura, Murali Aarthy, Muthuraja Arun Pravin, Sanjeev Kumar Singh
Summary: The pandemic caused by SARS-CoV-2 has resulted in worldwide lockdowns, economic crises, and increased hospitalizations. While vaccines have been approved, there is still no approved drug for COVID-19. This review provides an overview of the virus's life cycle, potential drug targets, and insights into its structure and immunology.
CURRENT MOLECULAR PHARMACOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Dennis Aschmann, Cecilia Vallet, Sunil K. Tripathi, Yasser B. Ruiz-Blanco, Max Brabender, Carsten Schmuck, Elsa Sanchez-Garcia, Shirley K. Knauer, Michael Giese
Summary: This study demonstrates the selective disruption of the Survivin/Histone H3 and Survivin/Crm1 interactions using a supramolecular approach, leading to a reduction in cancer cell proliferation.
Article
Fisheries
Mahalingam Anjugam, Arokiadhas Iswarya, Ashokkumar Sibiya, Chandrabose Selvaraj, Sanjeev Kumar Singh, Marimuthu Govindarajan, Naiyf S. Alharbi, Shine Kadaikunnan, Jamal M. Khaled, Jeyachandran Sivakamavalli, Baskaralingam Vaseeharan
Summary: This study investigated the immunostimulant effect and structural interaction of a synbiotic (Pp beta-GBP and Bacillus licheniformis) on Oreochromis mossambicus. The results showed that feeding fish with synbiotic-enriched diet can enhance growth rate, immune reactions, antioxidant responses, and disease resistance potential. Computational analysis revealed a strong interaction between Pp beta-GBP and Bacillus licheniformis through a sugar-based ligand and beta-glucan.
FISH & SHELLFISH IMMUNOLOGY
(2022)
Review
Biochemistry & Molecular Biology
Chandrabose Selvaraj, Ishwar Chandra, Sanjeev Kumar Singh
Summary: The global spread of COVID-19 has highlighted the significance of pharmaceutical drug development, with artificial intelligence and machine learning methods playing a crucial role in enhancing the success rate of new drug development.
MOLECULAR DIVERSITY
(2022)
Article
Biotechnology & Applied Microbiology
Anuraj Nayarisseri, Anushka Bhrdwaj, Arshiya Khan, Khushboo Sharma, Uzma Shaheen, Chandrabose Selvaraj, Mohammad Aqueel Khan, Rajaram Abhirami, Muthuraja Arun Pravin, Gurunathan Rubha Shri, Dhanjay Raje, Sanjeev Kumar Singh
Summary: Gene expression varies due to intrinsic stochasticity and external perturbations. Co-regulation and co-expression guide the transcription process. Technical improvements have made it easier to analyze complex proteomes and biological switches, with microarray technology serving as a viable platform. This research enables the clustering of co-expressed and co-regulated genes using microarray.
BRIEFINGS IN FUNCTIONAL GENOMICS
(2023)
Article
Biochemistry & Molecular Biology
Anushka Bhrdwaj, Mohnad Abdalla, Aditi Pande, Maddala Madhavi, Ishita Chopra, Lovely Soni, Natchimuthu Vijayakumar, Umesh Panwar, Mohd. Aqueel Khan, Leena Prajapati, Deepika Gujrati, Pranoti Belapurkar, Sarah Albogami, Tajamul Hussain, Chandrabose Selvaraj, Anuraj Nayarisseri, Sanjeev Kumar Singh
Summary: This article investigates the biomarkers of glioblastoma to predict the patient's condition and select treatment options. Through virtual screening, a chemical compound with higher affinity is discovered, potentially serving as a promising therapy for this disease.
APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY
(2023)
Article
Medicine, Research & Experimental
Sana Kari, Akshaya Murugesan, Ramesh Thiyagarajan, Srivatsan Kidambi, Jamoliddin Razzokov, Chandrabose Selvaraj, Meenakshisundaram Kandhavelu, Parthiban Marimuthu
Summary: Glioblastoma Multiforme (GBM) is the most aggressive brain tumor in adults, with a median survival rate of less than 15 months. The GBM cells develop resistance to chemo-and radiotherapy, indicating the need for novel preventative measures. The study identified potential GPR17 modulators using virtual screening and molecular dynamics simulations, and validated their effectiveness in inhibiting GBM cell accumulation. This research provides new insights into the development of targeted therapies for deadly diseases.
BIOMEDICINE & PHARMACOTHERAPY
(2023)
Article
Biotechnology & Applied Microbiology
Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Emilia Maria Pedone, Abdulaziz S. Alothaim, Rajendran Vijayakumar, Ondippili Rudhra, Sanjeev Kumar Singh
Summary: This study provides detailed structural insights into SARS-CoV-2 ORF8 interchain disulfide bond disruptors through computational mutational studies and identifies potential drug candidates for disrupting the formation of the dimer by targeting the interchain disulfide bridge. These compounds may inhibit the potential functional role of ORF8 in host immune evasion and virulence pathogenicity.
BRIEFINGS IN FUNCTIONAL GENOMICS
(2023)
Article
Multidisciplinary Sciences
Swapnil Wagle, Richard D. Smith, Anthony J. Dominic III, Debarati DasGupta, Sunil Kumar Tripathi, Heather A. Carlson
Summary: Binding MOAD is a database that contains protein-ligand complexes with structured relationships and affinities. After more than 20 years of development, the project is coming to a close. The database currently has 41,409 structures with affinity coverage for 15,223 complexes. The website BindingMOAD.org offers tools for exploring polypharmacology, including links based on sequence similarity, 2D ligand similarity, and binding-site similarity. The latest update introduces 3D ligand similarity using ROCS, allowing for identification of ligands occupying the same three-dimensional space.
SCIENTIFIC REPORTS
(2023)
Article
Biochemistry & Molecular Biology
Devaraj Ezhilarasan, Karthik Shree Harini, Munusamy Karthick, Chandrabose Selvaraj
Summary: This study evaluated the protective role of ethyl gallate (EG) against acetaminophen (APAP)-induced acute liver injury. The results showed that EG has antioxidative, free radical scavenging, and anti-inflammatory potentials, which can effectively alleviate liver damage caused by APAP.
CHEMICAL BIOLOGY & DRUG DESIGN
(2023)
Review
Cell Biology
Majid Ghasemian, Hossein Babaahmadi-Rezaei, Azam Khedri, Chandrabose Selvaraj
Summary: SAMMSON is an upregulated lncRNA that plays an oncogenic role in several tumors and is closely associated with multiple pathways and clinical features. It has the potential to serve as a diagnostic and prognostic biomarker and a therapeutic target in various cancers. Additionally, SAMMSON plays a significant role in regulating epigenetic processes by influencing histone protein or DNA methylation status.
JOURNAL OF CELLULAR AND MOLECULAR MEDICINE
(2023)
Article
Biochemical Research Methods
Periyasamy Natarajan Shiammala, Navaneetha Krishna Bose Duraimutharasan, Baskaralingam Vaseeharan, Abdulaziz S. Alothaim, Esam S. Al-Malki, Babu Snekaa, Sher Zaman Safi, Sanjeev Kumar Singh, Devadasan Velmurugan, Chandrabose Selvaraj
Summary: Artificial intelligence, particularly deep learning, has the potential to accelerate and improve the process of drug discovery and development by identifying new drug targets, designing new molecules, and predicting drug efficacy and safety. It can screen millions of compounds in a short period of time, significantly reducing the time and effort required compared to traditional methods. AI is also widely used in optimizing pharmaceutical processes and ensuring quality control.
Article
Environmental Sciences
Saif Ali Ali Sultan, Fawad Ahmed Khan, Abdul Wahab, Batool Fatima, Hira Khalid, Ali Bahader, Sher Zaman Safi, Chandrabose Selvaraj, Abid Ali, Suliman Yousef Alomar, Muhammad Imran
Summary: The use of inexpensive aluminum cookware without knowledge of its potential health risks is a growing concern. Leaching of toxic metals into food from cookware poses a serious health risk to individuals.