Tripathi, Manish Kumar Singh, Pushpendra Sharma, Sujata Singh, Tej P Ethayathulla, A S Kaur, Punit
Published in
Journal of biomolecular structure & dynamics
SARS-CoV-2 is the causative agent of COVID-19 and has been declared as pandemic disease by World Health Organization. Lack of targeted therapeutics and vaccines for COVID-2019 have triggered the scientific community to develop new vaccines or drugs against this novel virus. Many synthetic compounds and antimalarial drugs are undergoing clinical tri...
Bonin, Martin Hameleers, Lisanne Hembach, Lea Roret, Thomas Cord-Landwehr, Stefan Michel, Gurvan Moerschbacher, Bruno M.
Published in
The Journal of Biological Chemistry
Chitin deacetylases (CDAs) are found in many different organisms ranging from marine bacteria to fungi and insects. These enzymes catalyze the removal of acetyl groups from chitinous substrates generating various chitosans, linear copolymers consisting of N -acetylglucosamine (GlcNAc) and glucosamine. CDAs influence the degree of acetylation of chi...
Di Micco, Simone; Musella, Simona; Sala, Marina; Scala, Maria C; Andrei, Graciela; 3409; Snoeck, Robert; 12760; Bifulco, Giuseppe; Campiglia, Pietro; Fasano, Alessio;
A novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been identified as the pathogen responsible for the outbreak of a severe, rapidly developing pneumonia (Coronavirus disease 2019, COVID-19). The virus enzyme, called 3CLpro or main protease (Mpro), is essential for viral replication, making it a most promising ta...
de Brito, Geisiane Amorim Rocha de Oliveira, Paulo Fernando de Andrade Silva, Caliene Melo de Araújo Neto, Moysés Fagundes Leite, Franco Henrique Andrade Mesquita, Paulo Roberto Ribeiro Mota, Tiago Feitosa Magalhães-Junior, Jairo Torres
Published in
Chemistry & biodiversity
Most of the hematophagous insects act as disease vectors, including Aedes aegypti, responsible for transmitting some of the most critical arboviruses globally, such as Dengue. The use of repellents based on natural products is a promising alternative for personal protection compared to industrial chemical repellents. In this study, the repellent ef...
Li, Lijun Li, Wenjing Gong, Jianye Xu, Yanyan Wu, Zheyu Jiang, Zedong Cheng, Yi-Sheng Li, Qingbiao Ni, Hui
Published in
Biotechnology and bioengineering
Catalytic efficiency and thermostability are the two most important characteristics of enzymes. However, it is always tough to improve both catalytic efficiency and thermostability of enzymes simultaneously. In the present study, a computational strategy with double-screening steps was proposed to simultaneously improve both catalysis efficiency an...
Almuqrin, Aljawhara H Al-Otaibi, Jamelah S Mary, Y Sheena Mary, Y Shyma Thomas, Renjith
Published in
Journal of biomolecular structure & dynamics
Letrozole and metronidazole are two commonly used drugs for the management of breast cancer and parasitic infections, respectively. This manuscript attempts to study their structure, geometry, search for stable conformers using relaxed potential energy scan, spectral properties, quantum mechanical properties like energy and reactivity descriptors, ...
Ganai, Shabir Ahmad Srinivasan, Pappu Rajamanikandan, Sundaraj Shah, Basit Amin Mohan, Suma Gani, Mudasir Padder, Bilal Ahmad Qadri, Raies A Bhat, M A Baba, Zahoor Ahmad
...
Published in
Chemical biology & drug design
Histone deacetylase 2 (HDAC2), an isozyme of Class I HDACs has potent imputations in actuating neurodegenerative signaling. Currently, there are sizeable therapeutic disquiets with the use of synthetic histone deacetylase inhibitors in disease management. This strongly suggests the unfulfilled medical necessity of plant substitutes for therapeutic ...
Dash, Shruti Gamya Suri, Charu Nagireddy, Praveen Kumar Reddy Kantevari, Srinivas Naik, Pradeep Kumar
Published in
Journal of biomolecular structure & dynamics
Docetaxel (DOX) based combination therapy is a novel therapeutic strategy that attracts great interest in breast cancer treatment but its clinical utility got limited due to side effects. In contrast, noscapine, an antitussive drug showed antitumor activity against many cancers without any side effects that targets microtubules and attenuates its d...
Amin, Kamilia M Hegazy, Gehan H George, Riham F Ibrahim, Nahla R Mohamed, Nada M
Published in
Archiv der Pharmazie
Some 3-phenyl-quinazolin-4(3H)-one-2-thioethers (3a-e, 5a,b, 7a-e, 9a-d, 10a-d, and 12) along with 2-aminoquinazoline derivatives 13a-c were prepared and screened for their in vitro phosphodiesterase (PDE) inhibitory activity. Some compounds such as 7d,e, 9a,b,d, 10a,d, and 13b exhibited promising activity as compared with the non-selective PDE inh...
Oso, B J Olaoye, I F Omeike, S O
Published in
Archives of Razi Institute
More than a decade ago, a novel coronavirus that infects humans, bats, and certain other mammals termed severe acute respiratory syndrome coronavirus (SARS-CoV) caused an epidemic with ~ 10% case fatality, creating global panic and economic damage. Recently, another strain of the virus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), ...
