A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1

Rupavarshini, Manoharan; Karthikeyan, S.; Sundaramoorthy, Anandh; Ramamoorthi, Anitha; Suganya, R.; Bharanidharan, Ganesan; Aruna, Prakasarao; Mangaiyarkarasi, R; Chinnathambi, Shanmugavel; Pandian, Ganesh N.; Ganesan, Singaravelu

doi:10.1016/j.rechem.2022.100755

Cited by 4 publications

(4 citation statements)

References 32 publications

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“…When the charges are calculated after docking, the atoms with highest and lowest charges are shifted to other atoms. This is due to the fact that the drug molecule had undergone interaction with SARS‐CoV 19 protein structures [53] …”

Section: Resultsmentioning

confidence: 99%

“…This is due to the fact that the drug molecule had undergone interaction with SARS-CoV 19 protein structures. [53] Non-Linear Optical (NLO) study NLO characteristics of organic molecules can be attributed to the free-moving, delocalized π electrons. Intramolecular charge transfer from the donor to the acceptor group via a singledouble-bond conjugated path can cause large variations in the molecular dipole moment and polarizability.…”

Section: Mulliken Population Analysismentioning

confidence: 99%

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In Silico Antiviral Drug Repurposing Against COVID‐19 Infection: Targeting the Main Protease and Human ACE2 Receptor

Rupavarshini,

Karthikeyan

2023

ChemistrySelect

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Coronavirus Disease‐2019 (COVID‐19) is a highly contagious respiratory illness caused by a novel coronavirus known as SARS‐CoV‐2. The virus exerts its pathogenic activity and infects new cells by utilizing the spike protein (S1) of the coronavirus and the Angiotensin‐converting enzyme 2 (ACE2) receptor protein found in host cells, thereby transferring the genetic material. The SARS‐CoV‐2 main protease, essential for viral replication, presents a promising therapeutic target due to its structural and sequence similarity with other beta coronaviruses, facilitating drug development from existing lead compounds. With this context, we have considered SARS‐CoV‐2 Main protease and spike protein combined with ACE2 receptor as the target protein for inhibiting the replication. In this study, we employed High‐Throughput Virtual Screening (HTVS) to screen antiviral compounds from the drug bank. Based on the docking score, two compounds were screened with respect to the selected target proteins. Subsequently, Molecular docking investigations were conducted for compound A and compound B concerning the main protease and ACE2 receptor, which yields favorable docking scores of −8.212 kcal/mol and −9.373 kcal/mol, respectively. Further molecular dynamics, DFT studies and ADMET parameters were carried out to understand the stability, reactivity, and toxicity profile of the screened compounds.

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Section: Resultsmentioning

confidence: 99%

Section: Mulliken Population Analysismentioning

confidence: 99%

In Silico Antiviral Drug Repurposing Against COVID‐19 Infection: Targeting the Main Protease and Human ACE2 Receptor

Rupavarshini,

Karthikeyan

2023

ChemistrySelect

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“…The interaction mechanism between the HSA-chalcone derivative complex system was analyzed through molecular docking, focusing on the binding process at an atomistic level. 52,54 According to studies on structural activity relationships, chalcone derivatives are highly effective against COX-2. Therefore, we have selected carriers and target protein molecules to conduct computational binding experiments.…”

Section: Computational Binding Analysismentioning

confidence: 99%

Chalcone derivatives' interaction with human serum albumin and cyclooxygenase-2

Karthikeyan,

Thirunarayanan,

Shano

et al. 2024

RSC Adv.

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“…Simulations of molecular dynamics (MD) are one of the primary computational techniques utilized in drug delivery research (Rupavarshini et al, 2023). It can be used to examine drug diffusion within the pores of MOFs, providing a screening tool for experimental investigation (Karthikeyan et al, 2023a(Karthikeyan et al, , 2023b.…”

Section: Molecular Dynamicsmentioning

confidence: 99%

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

Shano,

Karthikeyan,

Kennedy

et al. 2024

Front. Bioeng. Biotechnol.

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Metal-organic frameworks (MOFs) have emerged as promising nanocarriers for cancer treatment due to their unique properties. Featuring high porosity, extensive surface area, chemical stability, and good biocompatibility, MOFs are ideal for efficient drug delivery, targeted therapy, and controlled release. They can be designed to target specific cellular organelles to disrupt metabolic processes in cancer cells. Additionally, functionalization with enzymes mimics their catalytic activity, enhancing photodynamic therapy and overcoming apoptosis resistance in cancer cells. The controllable and regular structure of MOFs, along with their tumor microenvironment responsiveness, make them promising nanocarriers for anticancer drugs. These carriers can effectively deliver a wide range of drugs with improved bioavailability, controlled release rate, and targeted delivery efficiency compared to alternatives. In this article, we review both experimental and computational studies focusing on the interaction between MOFs and drug, explicating the release mechanisms and stability in physiological conditions. Notably, we explore the relationship between MOF structure and its ability to damage cancer cells, elucidating why MOFs are excellent candidates for bio-applicability. By understanding the problem and exploring potential solutions, this review provides insights into the future directions for harnessing the full potential of MOFs, ultimately leading to improved therapeutic outcomes in cancer treatment.

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A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1

Cited by 4 publications

References 32 publications

In Silico Antiviral Drug Repurposing Against COVID‐19 Infection: Targeting the Main Protease and Human ACE2 Receptor

In Silico Antiviral Drug Repurposing Against COVID‐19 Infection: Targeting the Main Protease and Human ACE2 Receptor

Chalcone derivatives' interaction with human serum albumin and cyclooxygenase-2

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

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