Virtual screening and site-directed mutagenesis-derived aptamers for precise Salmonella typhimurium prediction: emphasizing OmpD targeting and G-quadruplex stability [0.03%]
虚拟筛选和定点突变衍生的针对沙门氏菌精准预测的适体：强调OmpD靶向和G-四链体稳定性
Mazin Zamzami,Hisham Altayb,Abrar Ahmad et al.
Mazin Zamzami et al.
The efficient detection of the foodborne pathogen Salmonella typhimurium has historically been hampered by the constraints of traditional methods, characterized by protracted culture periods and intricate DNA extraction processes for PCR. T...
Synthesis, X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR [0.03%]
喹唑啉衍生物的合成，晶体学研究以及计算机模拟在腺苷受体A2AAR方面潜在的应用能力研究
Shaaban K Mohamed,Sabir Ali Siddique,Subramani Karthikeyan et al.
Shaaban K Mohamed et al.
Quinoxaline represents one of the most important classes of heterocyclic compounds, which have exhibited a wide range of biological activities and industrial importance in many different fields. In this regard, we have synthetized two new q...
Neuropharmacological assessment and identification of possible lead compound (apomorphine) from Hygrophila spinosa through in-vivo and in-silico approaches [0.03%]
通过实证和计算方法评估和识别Hygrophila spinosa中可能的先导化合物(阿扑吗啡)及其神经药理作用
Mohammad Jashim Uddin,Sayeman Islam Niloy,Md Aktaruzzaman et al.
Mohammad Jashim Uddin et al.
The aim of this research is to examine possible neurological activity of methanol, ethyl acetate, and aqueous extracts of Hygrophila spinosa and identify possible lead compounds through in silico analysis. In vivo, neuropharmacological acti...
Synthesis, in silico studies, and in vitro biological evaluation of newly-designed 5-amino-1 H-tetrazole-linked 5-fluorouracil analog as a potential antigastric-cancer agent [0.03%]
新设计的5-氨基-1 H-四唑连接的5-氟尿嘧啶类似物的合成，计算机模拟研究和体外生物活性评价作为潜在的抗胃癌药物
Javad Nowdehi,Elaheh Mosaddegh,Samad Khaksar et al.
Javad Nowdehi et al.
5-Fluorouracil (5FU) is a chemotherapy drug used to treat various cancers, such as colorectal, prostate, skin, pancreas, and stomach, as an ointment or solution. However, its consumption has several side effects. Therefore, a new derivative...
Accelerating the identification of the allergenic potential of plant proteins using a stacked ensemble-learning framework [0.03%]
利用堆叠集成学习框架加速识别植物蛋白的过敏潜力
Phasit Charoenkwan,Pramote Chumnanpuen,Nalini Schaduangrat et al.
Phasit Charoenkwan et al.
Plant-allergenic proteins (PAPs) have the potential to induce allergic reactions in certain individuals. While these proteins are generally innocuous for the majority of people, they can elicit an immune response in those with particular se...
Structural dynamics and anti-biofilm screening of novel imidazole derivative to explore their anti-biofilm inhibition mechanism against Pseudomonas Aeruginosa [0.03%]
新型咪唑衍生物的结构动力学及抗生物膜筛选以探索其对抗绿脓杆菌生物膜的抑制机制
Shahab Mehmood,Mumtaz Hussain,Khair Bux et al.
Shahab Mehmood et al.
The biofilm formation is still prevalent mechanism of developing the drug resistance in the Pseudomonas aeruginosa, gram-negative bacteria, known for its major role in nosocomial, ventilator-associated pneumonia (VAP), lung infections and c...
Caffeic acid, a dietary polyphenol, pre-sensitizes pancreatic ductal adenocarcinoma to chemotherapeutic drug [0.03%]
咖啡酸使胰腺导管腺癌对化疗药物产生预敏感性
Shruti Gupta,Harshita Tak,Khushhal Rathore et al.
Shruti Gupta et al.
Resistance to chemotherapeutics is an eminent cause that leads to search for options that help in diminution of pancreatic ductal adenocarcinoma (PDAC) by overcoming resistance issues. Caffeic acid (CFA), a polyphenol occurring in many diet...
Molecular cloning, biophysical and in silico studies of Human papillomavirus 33 E2 DNA binding domain [0.03%]
人乳头瘤病毒33型E2 DNA结合域的分子克隆，生物物理和模拟研究
Bharti,Maya S Nair
Bharti
Human papillomavirus 33, a high-risk HPV strain, is mainly responsible for HPV infection and cervical cancer in Asian countries. The E2 protein of HPV 33 is a DNA-binding protein that plays a crucial role in viral replication and transcript...
Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in- vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor [0.03%]
机制QSAR建模衍生的虚拟筛选，药物新用途发现，ADMET和体外评估以识别抗癌先导物作为赖氨酸特异性脱甲基酶5a抑制剂
Rahul D Jawarkar,Magdi E A Zaki,Sami A Al-Hussain et al.
Rahul D Jawarkar et al.
A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subfamily. To identify novel molecules that int...
In silico assessment of a natural small molecule as an inhibitor of programmed death ligand 1 for cancer immunotherapy: a computational approach [0.03%]
基于计算方法评估天然小分子作为程序性死亡配体1的抑制剂在癌症免疫治疗中的应用可能性
Nahed S Alharthi,Maher S Alwethaynani,Abdulfattah Y Alhazmi et al.
Nahed S Alharthi et al.
Programmed cell death ligand 1 (PD-L1) is a crucial target for cancer therapy. Here, an in silico study investigates PD-L1 to inhibit its interaction with PD1, thereby promoting an immune response to eliminate cancer cells. The study employ...