Recent advances in multitarget-directed ligands via in silico drug discovery

Maddeboina, Krishnaiah; Yada, Bharath; Kumari, Shikha; McHale, Cody; Pal, Dhananjaya; Durden, Donald L.

doi:10.1016/j.drudis.2024.103904

Drug Discovery Today

2024

DOI: 10.1016/j.drudis.2024.103904

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Recent advances in multitarget-directed ligands via in silico drug discovery

Krishnaiah Maddeboina,

Bharath Yada,

Shikha Kumari

et al.

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2024

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Cited by 3 publications

References 128 publications

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In-silico design of novel potential HDAC inhibitors from indazole derivatives targeting breast cancer through QSAR, molecular docking and pharmacokinetics studies

Pandiyan,

Wang

2024

Computational Biology and Chemistry

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In-silico design of novel potential HDAC inhibitors from indazole derivatives targeting breast cancer through QSAR, molecular docking and pharmacokinetics studies

Pandiyan,

Wang

2024

Computational Biology and Chemistry

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Toward structure–multiple activity relationships (SMARts) using computational approaches: A polypharmacological perspective

López-López,

Medina-Franco

2024

Drug Discovery Today

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Multitarget Pharmacology of Sulfur–Nitrogen Heterocycles: Anticancer and Antioxidant Perspectives

Drakontaeidi,

Papanotas,

Pontiki

2024

Antioxidants

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Cancer and oxidative stress are interrelated, with reactive oxygen species (ROS) playing crucial roles in physiological processes and oncogenesis. Excessive ROS levels can induce DNA damage, leading to cancer, and disrupt antioxidant defenses, contributing to diseases like diabetes and cardiovascular disorders. Antioxidant mechanisms include enzymes and small molecules that mitigate ROS damage. However, cancer cells often exploit oxidative conditions to evade apoptosis and promote tumor growth. Antioxidant therapy has shown mixed results, with timing and cancer-type influencing outcomes. Multifunctional drugs targeting multiple pathways offer a promising approach, reducing side effects and improving efficacy. Recent research focuses on sulfur-nitrogen heterocyclic derivatives for their dual antioxidant and anticancer properties, potentially enhancing therapeutic efficacy in oncology. The newly synthesized compounds often do not demonstrate both antioxidant and anticancer properties simultaneously. Heterocyclic rings are typically combined with phenyl groups, where hydroxy substitutions enhance antioxidant activity. On the other hand, electron-withdrawing substituents, particularly at the p-position on the phenyl ring, tend to enhance anticancer activity.

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Recent advances in multitarget-directed ligands via in silico drug discovery

Cited by 3 publications

References 128 publications

In-silico design of novel potential HDAC inhibitors from indazole derivatives targeting breast cancer through QSAR, molecular docking and pharmacokinetics studies

In-silico design of novel potential HDAC inhibitors from indazole derivatives targeting breast cancer through QSAR, molecular docking and pharmacokinetics studies

Toward structure–multiple activity relationships (SMARts) using computational approaches: A polypharmacological perspective

Multitarget Pharmacology of Sulfur–Nitrogen Heterocycles: Anticancer and Antioxidant Perspectives

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