Results 21 to 30 of about 26,232 (247)

Solubility Temperature Dependence Predicted from 2D Structure

ADMET and DMPK, 2015
The objective of the study was to find a computational procedure to normalize solubility data determined at various temperatures (e.g., 10 – 50 oC) to values at a “reference” temperature (e.g., 25 °C). A simple procedure was devised to predict enthalpies
Alex Avdeef
doaj   +1 more source

Can small drugs predict the intrinsic aqueous solubility of ‘beyond Rule of 5’ big drugs?

ADMET and DMPK, 2020
The aim of the study was to explore to what extent small molecules (mostly from the Rule of 5 chemical space) can be used to predict the intrinsic aqueous solubility, S0, of big molecules from beyond the Rule of 5 (bRo5) space.
Alex Avdeef, Manfred Kansy
doaj   +1 more source

Anomalous Solubility Behavior of Several Acidic Drugs

ADMET and DMPK, 2014
The “anomalous solubility behavior at higher pH values” of several acidic drugs originally studied by Higuchi et al. in 1953 [1], but hitherto not fully rationalized, has been re-analyzed using a novel solubility-pH analysis computer program, pDISOL-XTM.
Alex Avdeef
doaj   +1 more source

Phosphate Precipitates and Water-Soluble Aggregates in Re-analyzed Solubility-pH Data of Twenty-five Basic Drugs

ADMET and DMPK, 2014
The purpose of the study was to assess the stoichiometries of phosphate precipitates and determine the intrinsic solubilities, S0, of 25 basic drugs from their published solubility-pH profiles in the landmark study of Bergström et al.
Alex Avdeef
doaj   +1 more source

Beyond Nature's Blueprint: Macrocyclic Peptides Containing Unnatural Amino Acids in Therapeutic Development

Angewandte Chemie, EarlyView.
Strategic incorporation of unnatural amino acids transforms macrocyclic peptides into drug‐like molecules capable of engaging challenging targets. These building blocks enhance stability, permeability, and bioavailability, accelerating the development of next‐generation peptide therapeutics.
Krishna K. Sharma, Komal Sharma, Anku Sharma, Kamya Rao, Rahul Jain, Brett VanVeller   +5 more
wiley   +2 more sources

Breakthrough Design of Highly Potent Antivirals Against Wild‐Type HIV‐1 and Lenacapavir‐Resistant M66I Variant

Angewandte Chemie, EarlyView.
Lenacapavir, the first‐in‐class drug targeting HIV‐1 capsid, is a breakthrough drug in HIV‐1 treatment and prophylaxis. However, a single M66I mutation confers complete viral resistance to lenacapavir. We report herein the design and synthesis of innovative R2 analogs demonstrating low nM potency against HIV‐1 M66I and excellent pharmacokinetics in ...
Nicolas Jamey, D. M. Nirosh Udayanga, Huanchun Zhang, Roshan Katekar, Wei Xie, Shreya M. Ravichandran, Xinyong Cai, Zachary C. Lorson, William M. McFadden, Won Hee Ryu, Jiashu Xie, Karen A. Kirby, Stefan G. Sarafianos, Zhengqiang Wang   +13 more
wiley   +2 more sources

A comparative molecular docking study of phytocompounds of Ziziphus jujuba lam. with multiple receptors for the cardioprotective activity

Biomedical and Biotechnology Research Journal, 2023
Background: In this study, we have investigated the binding affinity, ADME, and toxicity analysis of various phytocompounds which are present in Ziziphus jujuba on different receptors related to cardioprotective activity by performing molecular docking ...
Naman Vijaykumar Jain, Omkar Pravin Tambekar, Deepali Amol Bansode, S L Bodhankar   +3 more
doaj   +1 more source

A novel in vitro serum stability assay for antibody therapeutics incorporating internal standards

mAbs
Antibody-based therapeutics have demonstrated remarkable therapeutic benefit, but their susceptibility to biotransformation and degradation in the body can affect their safety, efficacy, and pharmacokinetic/pharmacodynamic (PK/PD) profiles.
Yihan Li, Rosendo Villafuerte-Vega, Vikram M. Shenoy, Heidi M. Jackson, Yuting Wang, Karen E. Parrish, Gary J. Jenkins, Hetal Sarvaiya   +7 more
doaj   +1 more source

Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2022
This study reports 1-(4-Fluorophenyl)Piperazine molecule structural and electronic properties calculated at the DFT/B3LYP level. A potential energy surface scan along the rotational bonds discovered the most stable minimum energy conformer of the title ...
Sibel Çelik
doaj   +1 more source

Flavones scaffold of Chromolaena odorata as a potential xanthine oxidase inhibitor: Induced Fit Docking and ADME studies [PDF]

BioImpacts, 2020
Introduction: Gout is a type of painful inflammation initiated by the interactions between monosodium urate crystals and connective tissue. Xanthine oxidase (XO) catalyzes the oxidation of hypoxanthine to xanthine, then to uric acid.
Babatomiwa Kikiowo, Adewale Joseph Ogunleye, Olumide Kayode Inyang, Niyi Samuel Adelakun, Olaposi Idowu Omotuyi, Damilohun Samuel Metibemu, Temitope Israel David, Oluwatoyin Olajide Oludoyi, Taiwo Tolulope Ijatuyi   +8 more
doaj   +1 more source