Deciphering CSU pathogenesis: Network toxicologyand molecular dynamics of DOTP exposure by Fang Cao, Cui Guo, Jing Guo

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Finding potential inhibitors from phytochemicals against nucleoprotein of crimean congo fever virus using in silico approach by Muhammad Ramzan, Sajid Mahmood, Adnan Amjad, Mohsin Javed, Ammar Zidan, Ali Bahadur, Shahid Iqbal, Muhammad Saad, Namrah Zaka, Shazia Khurshid, Nasser S. Awwad, Hala A. Ibrahium, Toheed Akhter

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Exploring the taste presentation and receptor perception mechanism of salty peptides from Stropharia rugosoannulata based on molecular dynamics and thermodynamics simulation by Wen Li, Shuai Sun, Wanchao Chen, Haile Ma, Tingzhao Li, Zhong Zhang, Di Wu, Mengqiu Yan, Yan Yang

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Interaction studies unveil potential binding sites on bovine serum albumin for gut metabolite trimethylamine n-oxide (TMAO) by Awadhesh Kumar Verma, Payal Gulati, GBVS Lakshmi, Anand Mohan, Neeta Raj Sharma, Pratima R. Solanki, Anil Kumar

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A comprehensive in silico analysis of structural and functional impacts of natural nonsynonymous SNPs in the ALDH2_HUMAN gene by Mehr Ali Mahmood Janlou

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Improving the binding affinity of plastic degrading cutinase with polyethylene terephthalate (PET) and polyurethane (PU); an in-silico study by Deves Sabari V L, Gokulnath Rajmohan, Roshine S B, Srivaishnavi S, Kishore Nagasubramanian, Senthil Kumar G, Ponnusami Venkatachalam

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In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition by Priscila Goes Camargo, Helena Tiemi Suzukawa, Patrícia Morais Lopes Pereira, Mariana Luiza Silva, Fernando Macedo Jr, Magaly Girão Albuquerque, Carlos Rangel Rodrigues, Sueli Fumie Yamada-Ogatta, Camilo Henrique da Silva Lima, Marcelle de Lima Ferreira Bispo

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In silico evaluation of missense SNPs in cancer-associated Cystatin A protein and their potential to disrupt Cathepsin B interaction by Shafaat Hossain, Omar Hamza Bin Manjur, Mst Sharmin Sultana Shimu, Tamanna Sultana, Mustafizur Rahman Naim, Shahariar Siddique, Abdullah Al Mamun, Md Miftaur Rahman, Md Abu Saleh, Md Rakibul Hasan, Tania Rahman

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Systematic functional analysis and potential application of a serine protease from cold-adapted Planococcus bacterium by Weijun Leng, Xiaoyun Wu, Xianghui Qi, Hongying Liu, Li Yuan, Ruichang Gao

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Synthesis and anti-microbial evaluation with in silico studies of novel 2-aminothiazole benzohydrazide derivatives by S. Amrutha, Paramita Das, Anjali Nayak, Supratip Laha, Sharmina Begum, Sakshi Bhardwaj

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Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches by Anastasiia M. Isakova, Maxim A. Kutyrev, Aleksandra S. Kudasheva, Elizaveta V. Rogacheva, Lyudmila A. Kraeva, Sergey Shityakov, Mikhail V. Zhukov, Sviatlana A. Ulasevich, Ekaterina V. Skorb

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Resveratrol-Based Carbamates as Selective Butyrylcholinesterase Inhibitors: Design, Synthesis, Computational Study and Biometal Complexation Capability by Maja Sviben, Ilijana Odak, Danijela Barić, Milena Mlakić, Ottó Horváth, Lajos Fodor, Sunčica Roca, Ivana Šagud, Irena Škorić

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Integrative transcriptome profiling for identifying ALS potential treatment using the drug repurposing approach by Navid Kashani, Amir Sabbaghian, Fatemeh EmamiPari, Mohammad Khalili Gorjimahalleh, Mahdi Aalikhani

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Substrate Specificity and Enzymatic Characteristics of Three Rutinosidases by Fengwei XIAO, Jiang SUN, Jiaying YE, Lijun LI, Hui NI

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Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types by Hanine Hadni, Mohamed Mazigh, El’mbarki Charif, Asmae Bouayad, Menana Elhallaoui

“…Modeling studies using 3D-QSAR and molecular docking methods were performed on a set of 34 hybrids of 4-aminoquinoline derivatives previously studied as effective antimalarial agents of wild type and quadruple mutant Plasmodium falciparum dihydrofolate reductase (DHFR). …”
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Machine learning models for predicting interaction affinity energy between human serum proteins and hemodialysis membrane materials by Simin Nazari, Amira Abdelrasoul

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Chemical composition, antioxidant activities, and enzyme inhibitory effects of Lespedeza bicolour Turcz. essential oil by Jiadong Zhu, Ziyue Xu, Xu Liu

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Thiazolo-pyridopyrimidines: An in silico evaluation as a lead for CDK4/6 inhibition, synthesis and cytotoxicity screening against breast cancer cell lines by Chaithra R Shetty, C. S. Shastry, Parasuraman P, Srinivas Hebbar

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Three novel umami peptides derived from the alcohol extract of the Pacific oyster (Crassostrea gigas): Identification, characterizations and interactions with T1R1/T1R3 taste recep... by Baifeng Fu, Di Wu, Shuzhen Cheng, Xianbing Xu, Ling Zhang, Lishu Wang, Hesham R. El-Seedi, Hanxiong Liu, Ming Du

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Identification of Oligopeptides in the Distillates from Various Rounds of Soy Sauce-Flavored Baijiu and Their Effect on the Ester–Acid–Alcohol Profile in Baijiu by Qiang Wu, Shanlin Tian, Xu Zhang, Yunhao Zhao, Yougui Yu

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