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25 results for “Binding Energy”
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Research ArticleOpen accessPhrase in the titleOmicron SARS Co-V2 Sub Variants BA.2 and BA.3 have Lower Free Binding Energy than BA.1Rujittika Mungmunpuntipantip, Viroj WiwanitkitCOVID-19 is currently a major global public health concern. The newest dangerous type, Omicron, comes in late 2021 and spreads quickly from Africa. There have already been new omicron subvariants discovered. Mutations inside the molecular structure of omicron subvariant induce intriguing molecular changes. The authors undertook a study to examine the effects of mutations in important COVID-19 omicron subvariants, including … …American Journal of Applied Sciences, Vol. 19, Issue 1 · 26 Sep 2022 · 6,019 accessesView PDFCite
Research ArticleOpen accessIn the keywordsHighlight of New Phosphodiesterase 10A Inhibitors Using Molecular DockingHalla Belhoula, El Hassen Mokrani, Abderrahmane Bensegueni, Djihane BioudPhosphodiesterase 10A (PDE 10A) is an effective therapeutic approach for treatments of Schizophrenia (SCZ). In order to identify in silico new potent PDE 10A inhibitors, molecular docking approach was used. In this context, the compound S235 was predicted to exhibit a high potential PDE 10A inhibitory activity among 369 compounds tested. The predicted binding energy of this compound was improved … …Current Research in Bioinformatics, Vol. 8, Issue 1 · 27 Feb 2020 · 6,701 accessesView PDFCite
Research ArticleOpen accessIn the abstractVirtual Screening of Bioactive Compounds from the Onion (Allium) Genus as Potential Epidermal Growth Factor Receptor Inhibitors for MonkeypoxDinda Ratu Agustiani, Rakhmat Ramdhani Alwie, Harry NoviardiMonkeypox (Mpox) is an emerging zoonotic disease caused by the Mpox virus infection that affects humans and animals. Epidermal Growth Factor Receptor (EGFR) is an important target in the pathogenesis of Mpox. Epidermal Growth Factor (EGF), encoded by orthopoxviruses, plays an important role in intercellular transmission of the virus. Onion is known to have antiviral and immunomodulatory properties. Active compounds … …OnLine Journal of Biological Sciences, Vol. 26, Issue 3 · 6 Aug 2026 · 945 accessesView PDFCite
Research ArticleOpen accessIn the abstractUnveiling the Potential of Dombeya buettneri K.Schum As a Drug Agent: Molecular Docking of Compounds With Enzymes Linked to Diabetes and Neurodegenerative DiseaseEsther Emem Nwanna, Samuel Chima Ugbaja et al.This study investigated the mechanisms of Dombeya buettneri (snowball leafy) extracts on diabetes, hypertension, and neurodegenerative diseases. It compared extracts obtained using steep water (a by-product of corn wet milling) and aqueous water. The extracts were analyzed for total phenol, total flavonoid content, antioxidant activities such as FRAP, ABTS, NO, DPPH, iron-induced lipid peroxidation assay, degradation of deoxyribose (Fenton’s reaction), … …OnLine Journal of Biological Sciences, Vol. 25, Issue 4 · 1 Feb 2026 · 2,025 accessesView PDFCite
Research ArticleOpen accessIn the abstractEnhancement of Geobacillus thermodenitrificans Lipase Activity and Binding Affinity by Acetone Treatment: Kinetic and in silico InvestigationsAmmar Khazaal Kadhim Almansoori, Alyaa Abdulhussein Alsaedi et al.Lipase Geobacillus thermodenitrificans (LipGt) is a thermostable enzyme that has an optimal activity temperature of 65°C. It can tolerate various organic solvents and has an improved activity, especially in the presence of acetone. In this study, in-vitro and in-silico studies were carried out to investigate the effect of acetone in enhancing the kinetic and binding affinity of LipGt. The LipGt … …American Journal of Biochemistry and Biotechnology, Vol. 20, Issue 4 · 10 Oct 2024 · 4,817 accessesView PDFCite
Research ArticleOpen accessIn the abstractThe Effect of Trilobatin on Bovine Serum Albumin: Interaction Mechanism and Molecular DockingYuhan Zhai, Yuqing Zhang, Yaping Li et al.Understanding the transport and distribution of small molecules in vivo is aided by studying their interactions with proteins. As a natural sweetener, trilobatin possesses several biological activities. However, uncertainty surrounds the trilobatin and Bovine Serum Albumin (BSA) interaction mechanism. In this study, the binding types, number of binding sites and binding constants of trilobatin interaction with BSA were studied by … …American Journal of Biochemistry and Biotechnology, Vol. 20, Issue 1 · 29 Mar 2024 · 4,843 accessesView PDFCite
Research ArticleOpen accessIn the abstractStructural and Substrate Interaction Properties of Alkaline Phosphatase from Paenibacillus sp. PSB04: In-Silico AnalysisHerman Umbau Lindang, Cahyo BudimanA Phosphate-Solubilising Bacterium (PSB) of Paenibacillus sp. PSB04 was previously isolated from the Sabah tropical rainforest in Malaysia. Interestingly, the genome sequence of the PSB04 strain harbored an Alkaline Phosphatase (AP) (EC 3.1.3.1) gene and was hypothesized to have unique structural characteristics. Therefore, this study aims to determine the AP three-Dimensional (3D) model and catalytic mechanism from Paenibacillus sp. PSB04 … …OnLine Journal of Biological Sciences, Vol. 22, Issue 3 · 16 Jul 2022 · 5,910 accessesView PDFCite
Review ArticleOpen accessIn the abstractAbout the Cyanobacteria and StromatolitesFlorian Ion Tiberiu Petrescu, Liviu Marian UngureanuStromatolites are layered biochemical accretionary structures formed in shallow water by the trapping, binding and cementation of sedimentary grains in biofilms (specifically microbial mats), especially cyanobacteria. Stromatolites occur widely in the fossil record of the Precambrian but are rare today. Life on Earth was born at least 3.7 billion years ago, but since then the number of living things has … …OnLine Journal of Biological Sciences, Vol. 22, Issue 1 · 17 Feb 2022 · 8,230 accessesView PDFCite
Research ArticleOpen accessIn the abstractComputer Aid Screening for Potential Antimalarial Choroquinone Compounds as Covid 19 Utilizing Computational Calculations and Molecular Docking StudyAsmaa Aboelnaga, Asmaa M. Fahim, Taghreed H. EL-SayedClick reaction of 4,7-dichloroquinoline (1) with thiosemicarbazide (2) to afford the corresponding 2-(7-chloroquinolin-4-yl)thiosemicarbazide (3) utilized ultrasonic irradiation which can cyclized easily with ethylacetoacetate to give the 3-(7-chloroquinolin-4-ylamino)-tetrahydro-6-methyl-2-thioxopyrimidin-4(1H)-one (4) via nucleophilic substitution reaction. The synthesized compounds was examined in vitro antimalarial activity with IC50 = 11.92, 25.37 μg/mL against chloroquinone drug. Furthermore, the theoretical investigation of most active compounds CQT and … …OnLine Journal of Biological Sciences, Vol. 20, Issue 4 · 30 Nov 2020 · 6,568 accessesView PDFCite
Research ArticleOpen accessIn the abstractMolecular Dynamics Simulation and Analysis of Crystallization System in PVC Tunnel Drain-Pipe at Different TemperaturesZhongwei Hou, Xuefu Zhang, Yuanjiang ZhouAiming at the problem that carbonate and calcium ions are easy to crystallize and precipitate in the drain-pipes of limestone tunnels and then adsorb on PVC pipes in Western China, a "solid-liquid interface model" for the interaction between PVC materials and ions in aqueous solution is established by using the molecular dynamics simulation software materials studio and the microscopic mechanism … …American Journal of Biochemistry and Biotechnology, Vol. 17, Issue 1 · 9 Mar 2021 · 6,279 accessesView PDFCite