Tan, Ayse
Published in
Journal of molecular structure
In the present study, novel phthalimide derivatives 8(a-f) and 9(a-f) bearing a 1,2,3-triazole subunit were synthesized via CuAAC reactions and characterized by 1H, 13C NMR, HR-MS, and FT-IR analyses. To support the fight against SARS-CoV-2, in silico molecular docking studies were carried out to examine their interactions with the proteins of SARS...
Apiraksattayakul, Setthawut Pingaew, Ratchanok Prachayasittikul, Veda Ruankham, Waralee Jongwachirachai, Papitcha Songtawee, Napat Suwanjang, Wilasinee Tantimongcolwat, Tanawut Prachayasittikul, Supaluk Prachayasittikul, Virapong
...
Published in
Frontiers in Molecular Neuroscience
Parkinson's disease (PD) is considered one of the health problems in the aging society. Due to the limitations of currently available drugs in preventing disease progression, the discovery of novel neuroprotective agents has been challenged. Sulfonamide and its derivatives were reported for several biological activities. Herein, a series of 17 bis-...
Elkaeed, Eslam B Yousef, Reda G Elkady, Hazem Gobaara, Ibraheem M M Alsfouk, Bshra A Husein, Dalal Z Ibrahim, Ibrahim M Metwaly, Ahmed M Eissa, Ibrahim H
Published in
Molecules (Basel, Switzerland)
A nicotinamide-based derivative was designed as an antiproliferative VEGFR-2 inhibitor with the key pharmacophoric features needed to interact with the VEGFR-2 catalytic pocket. The ability of the designed congener ((E)-N-(4-(1-(2-(4-benzamidobenzoyl)hydrazono)ethyl)phenyl)nicotinamide), compound 10, to bind with the VEGFR-2 enzyme was demonstrated...
Naresh, P Selvaraj, A Shyam Sundar, P Murugesan, S Sathianarayanan, S Namboori P K, Krishnan Jubie, S
Published in
Journal of biomolecular structure & dynamics
Dengue virus enters the cell by receptor-mediated endocytosis followed by a viral envelope (DENVE) protein-mediated membrane fusion. A small detergent molecule n-octyl-β-D-glucoside (βOG) occupies the hydrophobic pocket which is located in the hinge region plays a major role in the rearrangement. It has been reported that mutations occurred in this...
Xu, Yuan Al-Mualm, Mahmood Terefe, Ermias Mergia Shamsutdinova, Maksuda Ilyasovna Opulencia, Maria Jade Catalan Alsaikhan, Fahad Turki Jalil, Abduladheem Hammid, Ali Thaeer Enayati, Ayesheh Mirzaei, Hassan
...
Published in
Arabian journal of chemistry
In the novel SARS-CoV-2 (COVID-19) as a global emergency event, the main reason of the cardiac injury from COVID-19 is angiotensin-converting enzyme 2 (ACE2) targeting in SARS-CoV-2 infection. The inhibition of ACE2 induces an increase in the angiotensin II (Ang II) and the angiotensin II receptor type 1 (AT1R) leading to impaired cardiac function ...
Edache, Emmanuel Israel Uzairu, Adamu Mamza, Paul Andrew Shallangwa, Gideon Adamu
Published in
Journal of Genetic Engineering & Biotechnology
Background In seek of potent and non-toxic iminoguanidine derivatives formerly assessed as active Pseudomonas aeruginosa inhibitors, a combined mathematical approach of quantitative structure-activity relationship (QSAR), homology modeling, docking simulation, ADMET, and molecular dynamics simulations were executed on iminoguanidine derivatives. Re...
kumer;, md ajoy
The α-D-glucopyranoside and its derivatives were as the cardinal investigation for developing an effective medication to treat the highest deadly white spot syndrome virus (WSSV) diseases in Shrimp. In our forthcoming work, both computational tools, such as molecular docking, quantum calculations, pharmaceutical kinetics, ADMET, and their molecular...
Akabli, Taoufik Toufik, Hamid Lamchouri, Fatima
Published in
Journal of biomolecular structure & dynamics
A computational study was carried out to develop quantitative-structure activity relationship (QSAR), pharmacophore, molecular docking and molecular dynamics simulations of a series of N9-substituted harmine derivatives in order to investigate the structural factors involved in the cytotoxic activity and thus design new active derivatives. A valid ...
Ullah, Sami Munir, Bushra Al-Sehemi, Abdullah G Muhammad, Shabbir Haq, Ikram-Ul Aziz, Abida Ahmed, Bilal Ghaffar, Abdul
Published in
Saudi journal of biological sciences
Recent worldwide outbreak of SARS-COV-2 pandemic has increased the thirst to discover and introduce antiviral drugs to combat it. The bioactive compounds from plant sources, especially terpenoid have protease inhibition activities so these may be much effective for the control of viral epidemics and may reduce the burden on health care system world...
Dey, Dipta Hossain, Rajib Biswas, Partha Paul, Priyanka Islam, Md Aminul Ema, Tanzila Ismail Gain, Bibhuti Kumar Hasan, Mohammad Mehedi Bibi, Shabana Islam, Muhammad Torequl
...
Published in
Molecular diversity
SARS-CoV-2 is the foremost culprit of the novel coronavirus disease 2019 (nCoV-19 and/or simply COVID-19) and poses a threat to the continued life of humans on the planet and create pandemic issue globally. The 3-chymotrypsin-like protease (MPRO or 3CLPRO) is the crucial protease enzyme of SARS-CoV-2, which directly involves the processing and rele...
