Chaudhary, Chhabi Lal Lim, Dongchul Chaudhary, Prakash Guragain, Diwakar Awasthi, Bhuwan Prasad Park, Hee Dong Kim, Jung-Ae Jeong, Byeong-Seon
Published in
Journal of enzyme inhibition and medicinal chemistry
A novel series of aminotrimethylpyridinol and aminodimethylpyrimidinol derivatives were designed and synthesised for FGFR4 inhibitors. Structure-activity relationship on the FGFR4 inhibitory activity of the new compounds was clearly elucidated by an intensive molecular docking study. Anti-cancer activity of the compounds was evaluated using hepatoc...
Kar, Pallab Kumar, Vijay Vellingiri, Balachandar Sen, Arnab Jaishee, Nishika Anandraj, Akash Malhotra, Himani Bhattacharyya, Subires Mukhopadhyay, Subhasish Kinoshita, Masako
...
Published in
Journal of biomolecular structure & dynamics
The coronavirus disease 2019 (COVID-19) pandemic, caused by the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), presents an unprecedented challenge to global public health with researchers striving to find a possible therapeutic candidate that could limit the spread of the virus. In this context, the present study employed an in...
Dhanalekshmi, K I Sangeetha, K Magesan, P Johnson, Jijo Zhang, Xiang Jayamoorthy, K
Published in
Journal of biomolecular structure & dynamics
The utilization of photodynamic therapy (PDT) has been rapidly increasing due to its advantage as an effective treatment modality for cancer. The organic photosensitizers employed for PDT have some disadvantages, including high toxicity, non-selectivity toward tumors and poor absorption of light. The low light penetration into the tumor sites resul...
Lokhande, Kiran Nawani, Neelu K Venkateswara, Swamy Pawar, Sarika
Published in
Journal of biomolecular structure & dynamics
The recent outbreak of SARS-CoV-2 has quickly become a worldwide pandemic and generated panic threats for both the human population and the global economy. The unavailability of effective vaccines or drugs has enforced researchers to hunt for a potential drug to combat this virus. Plant-derived phytocompounds are of applicable interest in the searc...
Shu, Wan Wang, Ziwei Zhao, Rong Shi, Rui Zhang, Jun Zhang, Wei Wang, Hongbo
Published in
Drug Design, Development and Therapy
Background Endometrial cancer (EC) is one of the most common gynecological malignancies, especially in postmenopausal women. Echinacoside (ECH) is a major natural bioactive ingredient derived from Cistanches Herba and Echinacea that has a variety of pharmacological effects. However, the efficacy and the mechanism of ECH against EC have not been elu...
Stalinskaya, A. L. Chikunov, S. Y. Pustolaikina, I. A. Kulakov, I. V.
Published in
Russian Journal of General Chemistry
Computational study of some details of the cyclization reaction between 3,5-diacetyl-2,6-dimethylpyridine and salicylic aldehyde in an acidic medium was performed by the DFT RB3LYP/6-31G method using the Gaussian-2016 software package. It was shown that protonation of the pyridine nitrogen atom leads to a significant increase in the charge of the h...
Mato, Kevin Mengoni, Riccardo Ottaviani, Daniele Palermo, Gianluca
Published in
Quantum Science & Technology
Molecular docking is an important step of the drug discovery process which aims at calculating the preferred position and shape of one molecule to a second when they are bound to each other. During such analysis, 3D representations of molecules are manipulated according to their degree of freedoms: rigid roto-translation and fragment rotations alon...
Liu, Yang Sun, Baozeng Wang, Jiawei Sun, Hao Lu, Zhenhua Chen, Longyu Lan, Mingfu Xu, Jiahao Pan, Jingyu Shi, Jingqi
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Published in
International immunology
Ebolavirus (EBOV) causes an extremely high mortality and prevalence disease called Ebola virus disease (EVD). There is only one glycoprotein (GP) on the virus particle surface, which mediates entry into the host cell. Major histocompatibility complex (MHC) class-I restricted cluster of differentiation 8 (CD8+) T cell responses are important antivir...
r., huda
Novel 1,3,4-thiadiazole derivatives were synthesized through the reaction of methyl 2-(4-hydroxy-3-methoxybenzylidene) hydrazine-1-carbodithioate and the appropriate hydrazonoyl halides in the presence of a few drops of diisopropylethylamine. The chemical structure of the newly fabricated compounds was inferred from their microanalytical and spectr...
Jiang, Hui Mao, Tangyou Liu, Yuyue Tan, Xiang Sun, Zhongmei Cheng, Yuan Han, Xiao Zhang, Yang Wang, Jiali Shi, Lei
...
Published in
Frontiers in Pharmacology
Nonalcoholic fatty liver disease (NAFLD) is a common chronic liver disease, characterized by excessive accumulation of hepatocyte fat. However, there is no exact and effective pharmacotherapy for NAFLD. Yinchen linggui zhugan decoction (YLZD) has been widely used to treat NAFLD. Nevertheless, its pharmacological and molecular mechanisms have not be...
