Saifi, Ifra Bhat, Basharat Ahmad Hamdani, Syed Suhail Bhat, Umar Yousuf Lobato-Tapia, Carlos Alberto Mir, Mushtaq Ahmad Dar, Tanvir Ul Hasan Ganie, Showkat Ahmad
Published in
Journal of biomolecular structure & dynamics
In the ever-evolving field of drug discovery, the integration of Artificial Intelligence (AI) and Machine Learning (ML) with cheminformatics has proven to be a powerful combination. Cheminformatics, which combines the principles of computer science and chemistry, is used to extract chemical information and search compound databases, while the appli...
Soufi, Hatim Moussaoui, Mohamed Baammi, Soukayna Baassi, Mouna Salah, Mohammed Daoud, Rachid El Allali, Achraf Belghiti, M E Moutaabbid, Mohammed Belaaouad, Said
...
Published in
Journal of biomolecular structure & dynamics
In searching for a new and efficient therapeutic agent against Alzheimer's disease, a Quantitative structure-activity relationship (QSAR) was derived for 45 Flavonoid derivatives recently synthesized and evaluated as cholinesterase inhibitors. The multiple linear regression method (MLR) was adopted to develop an adequate mathematical model that des...
Nascimento, Lucas Adriano do Ferreira, Glaucio Monteiro Ferreira, Elizabeth Igne
Published in
Journal of biomolecular structure & dynamics
The macrophage mannose receptor (RMM) is a crucial component of the immune system involved in immune responses, inflammation resolution, and tissue remodeling. When RMM is activated by a specific ligand, it undergoes internalization, forming an endosome that matures into a lysosome. Within the lysosome, structural changes in RMM facilitate the diss...
Kanzouai, Youssra Laghmari, Mustapha Yamari, Imane Bouzammit, Rachid Bahsis, Lahoucine Benali, Taoufiq Chtita, Samir Bakhouch, Mohamed Akhazzane, Mohamed El Kouali, M'hammed
...
Published in
Journal of biomolecular structure & dynamics
A mechanistic study was performed within the molecular electron density theory at the B3LYP/6-311G (d,p) computational level to explain the regioselectivity observed. An electron localization function analysis was also performed, and the results confirm the zwitterionic-type (zw-type) mechanism of the cycloaddition reactions between nitrile oxide a...
Dash, Swagatika Rathi, Ekta Kumar, Avinash Chawla, Kiran Joseph, Alex Kini, Suvarna G
Published in
Journal of biomolecular structure & dynamics
Emerging threats of multi-drug resistant (MDR), extensively drug-resistant (XDR), and totally drug-resistant (TDR) tuberculosis led to the discovery of a novel target which was entitled Decaprenylphosphoryl-β-D-ribose 2'-epimerase (DprE1) enzyme. DprE1 is composed of two isoforms, decaprenylphosphoryl-β-D-ribose oxidase (DprE1) and decaprenylphosph...
Singh, Digvijay Tripathi, Prajna Sharma, Rahul Grover, Sonam Batra, Janendra K
Published in
Journal of biomolecular structure & dynamics
Mycobacterium tuberculosis (Mtb), the causative agent of tuberculosis when infects the host encounters several stresses within the host, resulting in aggregation of its proteins. To resolve this problem Mtb uses chaperones to either repair the damage or degrade the aggregated proteins. Mtb caseinolytic protein B (ClpB) helps in the prevention of ag...
Oyewusi, Habeebat Adekilekun Adedamola Akinyede, Kolajo Wahab, Roswanira Abdul Susanti, Evi Syed Yaacob, Syariffah Nuratiqah Huyop, Fahrul
Published in
Journal of biomolecular structure & dynamics
The presence of synthetic dyes in water bodies and soil is one of the major issues affecting the global ecology, possibly impacting societal well-being adversely due to the colorants' recalcitrance and toxicity. Herein, the study spectrophotometrically monitored the ability of the Bacillus megaterium H2 azoreductase (AzrBmH2) to degrade four synthe...
Güleç, Özcan Türkeş, Cüneyt Arslan, Mustafa Demir, Yeliz Dincer, Busra Ece, Abdulilah Beydemir, Şükrü
Published in
Journal of biomolecular structure & dynamics
In this study, a library of twelve beta-lactam-substituted benzenesulfonamides (5a-l) was synthesized using the tail-approach method. The compounds were characterized using IR, 1H NMR, 13C NMR and elemental analysis techniques. These newly synthesized compounds were tested for their ability to inhibit the activity of two carbonic anhydrases (hCA) i...
Roy, Alankar Paul, Ishani Paul, Tanwi Hazarika, Kabyashree Dihidar, Aritrika Ray, Sujay
Published in
Journal of biomolecular structure & dynamics
DENV-2 strain is the most fatal and infectious of the five dengue virus serotypes. The non-structural protein NS1 encoded by its genome is the most significant protein required for viral pathogenesis and replication inside the host body. Thus, targeting the NS1 protein and designing an inhibitor to limit its stability and secretion is a propitious ...
El Fadili, Mohamed Er-Rajy, Mohammed Ali Eltayb, Wafa Kara, Mohammed Imtara, Hamada Zarougui, Sara Al-Hoshani, Nawal Hamadi, Abdullah Elhallaoui, Menana
Published in
Journal of biomolecular structure & dynamics
GluN2B-induced activation of NMDA receptors plays a key function in central nervous system (CNS) disorders, including Parkinson, Alzheimer, and stroke, as it is strongly involved in excitotoxicity, which makes selective NMDA receptor antagonists one of the potential therapeutic agents for the treatment of neurodegenerative diseases, especially stro...
