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Strong Bases Design: Key Techniques and Stability Issues.

ABSTRACT: Theoretical design of molecular superbases has been attracting researchers for more than twenty years. General approaches were developed to make the bases potentially stronger, but less attention was paid to the stability of the predicted structures. Hence, only a small fraction of the theoretical research has led to positive experimental results. Possible stability issues of extremely strong bases are extensively studied in this work using quantum chemical calculations on a high level of theory. Several step-by-step design examples are discussed in detail, and general recommendations are given to avoid the most common stability problems. New potentially stable structures are theoretically studied to demonstrate the future prospects of molecular superbases design.

SUBMITTER: Kulsha AV

PROVIDER: S-EPMC11354936 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature

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Strong Bases Design: Key Techniques and Stability Issues.

Kulsha Andrey V AV Ivashkevich Oleg A OA Lyakhov Dmitry A DA Michels Dominik D

International journal of molecular sciences 20240809 16

Theoretical design of molecular superbases has been attracting researchers for more than twenty years. General approaches were developed to make the bases potentially stronger, but less attention was paid to the stability of the predicted structures. Hence, only a small fraction of the theoretical research has led to positive experimental results. Possible stability issues of extremely strong bases are extensively studied in this work using quantum chemical calculations on a high level of theory ...[more]

PMID: 39201404

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Project description:BackgroundEach year, approximately 11% of women diagnosed with breast cancer in the United States are 45 years of age or younger. These women have concerns specific to or accentuated by their age, including fertility-related concerns, and have higher rates of psychosocial distress than women diagnosed at older ages. Current guidelines recommend that fertility risks be considered early in all treatment plans; however, the extant research indicates that attention to fertility by the healthcare team is limited. Importantly, attention to fertility may be a proxy for whether or not other important issues warranting attention in younger women with breast cancer are addressed, including genetic risks, psychosocial distress, sexual functioning, and body image concerns. The Young & Strong study tests the efficacy of an intervention designed for young women recently diagnosed with breast cancer and their oncologists with the intention to: 1) increase attention to fertility as an important surrogate for other issues facing young women, 2) educate and support young women and their providers, and 3) reduce psychosocial distress among young women with breast cancer.Methods/designThe study employs a cluster randomized design including 14 academic institutions and 40 community sites across the U.S. assigned to either the study intervention arm or contact-time comparison intervention arm. Academic institutions enroll up to 15 patients per site while community sites enroll up to 10 patients. Patient eligibility requirements include: an initial diagnosis of stage I-III invasive breast cancer within three months prior, without a known recurrence or metastatic breast cancer; 18-45 years of age at diagnosis; ability to read and write in English. The primary outcome is oncologists' attention to fertility concerns as determined by medical record review. Secondary outcomes include differences in patient satisfaction with care and psychosocial distress between the two study arms.DiscussionStudy findings will provide valuable insight into how to increase attention to fertility and other issues specific to young women with breast cancer and how to improve doctor-patient communication around these issues, which may promote better quality of care for this population.Trial registrationNCT01647607. Registered July 19, 2012.

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Strong Bases Design: Key Techniques and Stability Issues.

Publications

Strong Bases Design: Key Techniques and Stability Issues.

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