Results 1 to 10 of about 129,762 (118)

In Silico Prediction and Insights Into the Structural Basis of Drug Induced Nephrotoxicity

Frontiers in Pharmacology, 2022
Drug induced nephrotoxicity is a major clinical challenge, and it is always associated with higher costs for the pharmaceutical industry and due to detection during the late stages of drug development.
Yinping Shi, Yuqing Hua, Yuqing Hua, Baobao Wang, Ruiqiu Zhang, Ruiqiu Zhang, Xiao Li, Xiao Li   +7 more
doaj   +3 more sources

Antifungal activities and in silico prediction of Moringa oleifera Lam. fractions of leaves against Candida albicans [PDF]

Journal of Advanced Pharmaceutical Technology & Research
There is an escalating demand to identify novel bioactive compounds from medicinal plants due to the increasing number of antifungal-resistant pathogenic microorganisms.
Ratna K. Indrastiti, Febrina Rahmayanti, Dewi Fatma Suniarti, Dikdik Kurnia   +3 more
doaj   +2 more sources

Review: Bioavailability and Activity Prediction of Bioactive Compounds of Red Fruit (Pandanus conoideus Lam.) and Pandan Grape (Sararanga sinousa Hemsley) by in silico Method [PDF]

E3S Web of Conferences, 2022
Red Fruit (RF) and Pandan grape (PG) contained bioactive compounds that good for health. The structure influenced the availability and activity, including the interaction with another in the body.
Suprijono Maria Matoetina, Purnamasari Vita, Tandoro Yohanes   +2 more
doaj   +1 more source

Taxifolin stability: In silico prediction and in vitro degradation with HPLC-UV/UPLC–ESI-MS monitoring

Journal of Pharmaceutical Analysis, 2021
Taxifolin has a plethora of therapeutic activities and is currently isolated from the stem bark of the tree Larix gmelinni (Dahurian larch). It is a flavonoid of high commercial interest for its use in supplements or in antioxidant-rich functional foods.
Fernanda Cristina Stenger Moura, Carmem Lúcia dos Santos Machado, Favero Reisdorfer Paula, Angélica Garcia Couto, Maurizio Ricci, Valdir Cechinel-Filho, Tiago J. Bonomini, Louis P. Sandjo, Tania Mari Bellé Bresolin   +8 more
doaj   +1 more source

Identifying developability risks for clinical progression of antibodies using high-throughput in vitro and in silico approaches

mAbs, 2023
With the growing significance of antibodies as a therapeutic class, identifying developability risks early during development is of paramount importance.
Tushar Jain, Todd Boland, Maximiliano Vásquez   +2 more
doaj   +1 more source

Development of Simple and Accurate in Silico Ligand-Based Models for Predicting ABCG2 Inhibition

Frontiers in Chemistry, 2022
The ATP binding cassette transporter ABCG2 is a physiologically important drug transporter that has a central role in determining the ADMET (absorption, distribution, metabolism, elimination, and toxicity) profile of therapeutics, and contributes to ...
Shuheng Huang, Shuheng Huang, Yingjie Gao, Xuelian Zhang, Ji Lu, Jun Wei, Hu Mei, Juan Xing, Xianchao Pan   +8 more
doaj   +1 more source

Evaluating the Accuracy of the QCEIMS Approach for Computational Prediction of Electron Ionization Mass Spectra of Purines and Pyrimidines

Metabolites, 2022
Mass spectrometry is the most commonly used method for compound annotation in metabolomics. However, most mass spectra in untargeted assays cannot be annotated with specific compound structures because reference mass spectral libraries are far smaller ...
Jesi Lee, Tobias Kind, Dean Joseph Tantillo, Lee-Ping Wang, Oliver Fiehn   +4 more
doaj   +1 more source

Univ-flu: A structure-based model of influenza A virus hemagglutinin for universal antigenic prediction

Computational and Structural Biotechnology Journal, 2022
The rapid mutations on hemagglutinin (HA) of influenza A virus (IAV) can lead to significant antigenic variance and consequent immune mismatch of vaccine strains. Thus, rapid antigenicity evaluation is highly desired.
Jingxuan Qiu, Xinxin Tian, Yaxing Liu, Tianyu Lu, Hailong Wang, Zhuochen Shi, Sihao Lu, Dongpo Xu, Tianyi Qiu   +8 more
doaj   +1 more source

Predicted Structural Variability of Mycobacterium tuberculosis PPE18 Protein With Immunological Implications Among Clinical Strains

Frontiers in Microbiology, 2021
Recent advancements in vaccinology have led to the development of the M72/AS01E subunit vaccine, of which the major component is the Mycobacterium tuberculosis (MTB) PPE18 protein.
Jill M. C. Hakim, Zhenhua Yang
doaj   +1 more source

In Silico Analysis of Variants of Uncertain Significance in AP4S1 Gene

Bioscientific Review, 2020
Hereditary spastic paraplegia is a group of heterogeneous neurological disorders with genetic etiologies. It is characterized by spasticity in lower limbs along with neurological complications.
Sobia Nazir Chaudry, Ammara Akhtar, Ayman Naeem, Dr. Mureed Husaain   +3 more
doaj   +1 more source