Recent Updates on Computer-aided Drug Discovery: Time for a Paradigm Shift

Usha, Talambedu; Shanmugarajan, Dhivya; Goyal, Arvind Kumar; Kumar, Chinaga Suresh; Middha, Sushil Kumar

doi:10.2174/1568026618666180101163651

Cited by 76 publications

(32 citation statements)

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“…Molecular docking is an effective tool in theoretical structural biology and computer-aided drug design [22]. The objective of protein-ligand or protein-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known 3D structure.…”

Section: Molecular Dockingmentioning

confidence: 99%

Theoretical Approach on Targeting Plant Fungal Pathogenic Proteins Against Naturally Isolated Compounds From Chitiniphilus Shinanonensis

Krithika¹,

Chellaram²

2019

Asian J Pharm Clin Res

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Objective: The objective of this study was to find the potency and bioefficacy of Asiatic acid and triterpene against four different plant fungal pathogens using a structure-based drug designing approach. Methods: The pathogenic fungus which causes a dreadful effect on plants is reviewed from literature study, and its three-dimensional structures are retrieved from the protein data bank database. On the other hand, ligands are prepared. Finally, prepared fungal drug targets are docked with naturally isolated compounds using AutoDock tools. Results: Both compounds Asiatic acid and triterpene structures are complementary to bind at the active site of four different drug targets. Comparatively, it is more favorable for Avr2 effector protein from Fusarium oxysporum with Ki value of 126.60 μM, 1.76 μM, and dock score value of −5.32 kcal/mol and −7.85 kcal/mol for Asiatic acid and triterpene, respectively. Thus, interaction analysis was carried out only for these protein-ligand complexes. Conclusion: The computational biology study states that these two compounds can be the lead candidate for treating disease caused by plant fungal pathogen F. oxysporum. However, further study has to be done in vitro and in vivo to prove its same efficacy.

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Section: Molecular Dockingmentioning

confidence: 99%

Theoretical Approach on Targeting Plant Fungal Pathogenic Proteins Against Naturally Isolated Compounds From Chitiniphilus Shinanonensis

Krithika¹,

Chellaram²

2019

Asian J Pharm Clin Res

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“…Low‐resistivity conformal electrodes are important to minimize noise and signal loss. In a recent work, Shay and co‐workers presented on a soft electrode that combines hydrogel and liquid metal, that shows promise for ECG applications . Alternatively, a Galinstan‐PDMS can be a possible candidate due to Galinstan's intrinsically high electrical conductivity.…”

Section: Soft Component Integrationmentioning

confidence: 99%

A Stretchable‐Hybrid Low‐Power Monolithic ECG Patch with Microfluidic Liquid‐Metal Interconnects and Stretchable Carbon‐Black Nanocomposite Electrodes for Wearable Heart Monitoring

Luo

Nayak

et al. 2018

Adv Elect Materials

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patches have been recommended by physicians for patients with heart abnormalities to correlate their activities with heart signals. [2] In order for long-duration on-skin monitoring, comfort to the wearer is an important design consideration for these patches. To enable intimate attachment to the body, the package modulus and form factor should approach that of the human skin. Besides enhancing comfort, good electrical contact for high fidelity signal acquisition that is immune to the motion of wearer and environment influences are necessary. [8] Despite significant advancement in wearable electronics, [1, major tradeoffs between form-factor, performance, and functionality remain. For ultrathin skin-like material systems fabricated by ink-printing or microcontact transfer printing, [9][10][11][12][13][14][15][20][21][22][25][26][27] the complexity and signal processing capabilities are typically limited by the weaker transistors or interconnects. Ink-printed components are also limited by lower integration density compared to rigid Silicon CMOS technologies, leading to lower functionality. The increased R-C parasitic with larger and weaker components limits the scalability toward highly-energy-efficiency under low-voltage operations. In contrast, rigid CMOS chips and printed circuit boards (PCBs) require integration with soft components to interface comfortably with the human body. The need for electrical performance with soft and robust mechanical form factor leads us to the codesign of composite materials and electronic circuits/system in a monolithic form of flexible hybrid electronics. [1,3,4,12,13,25,28] In this work, we report on a novel integration of a wearable and stretchable-hybrid SEP with monolithically integrated sensor electrodes and liquid-metal interconnects. The SEP integration involves the combination of a chip-on-board embedded in a moisture-resistant elastomer matrix with microfluidic interconnects, and soft low-resistance electrodes (Figure 1). A stretchable electrocardiogram (ECG) patch (SEP) that monolithically integrates ECG monitoring chip-on-board (COB) with polydimethylsiloxane (PDMS) and liquid-metal interconnects is presented. The 4.8 × 4.8 cm 2 SEPis conformal and robust to mechanical deformation. The use of a siliconon-insulator rigid complementary-metal-oxide-semiconductor chip allows sophisticated power management and signal processing. The chip's dense inputs/output pads are interfaced with coarser liquid-metal interconnects using a dual-sided COB design. A robust ECG signal response (≈100 mV p-p up to 1 kHz), subjected to mechanical deformation and moisture is demonstrated. The SEP allows up to 10% stretch, providing sufficient pliability to enable conformal contact to the human chest. Low profile soft carbon black-PDMS nanocomposite electrodes, robust to deformation, enable good skin contact and allow for low-noise signal acquisition that is comparable to larger commercial wet electrodes.

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“…The extensive inclusion of computer-aided approaches has proven important involvement and has eliminated the requirement of expensive and timeconsuming tasks frequently used in experimental drug discovery processes. [178][179][180] To this end, widespread use of the techniques such as HTS, virtual screening (VS), pharmacophore modeling, and three-dimensional quantitative structureactivity relationships (3D QSAR) have made the lead compound discovery process much faster. Although the HTS is costly technique yet it has shown remarkable utilization in drug discovery campaigns since 1980.…”

Section: Conclusion and Future Prospectivesmentioning

confidence: 99%

Latest perspectives of orally bioavailable 2,4-diarylaminopyrimidine analogues (DAAPalogues) as anaplastic lymphoma kinase inhibitors: discovery and clinical developments

et al. 2018

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Recent Updates on Computer-aided Drug Discovery: Time for a Paradigm Shift

Cited by 76 publications

References 0 publications

Theoretical Approach on Targeting Plant Fungal Pathogenic Proteins Against Naturally Isolated Compounds From Chitiniphilus Shinanonensis

Theoretical Approach on Targeting Plant Fungal Pathogenic Proteins Against Naturally Isolated Compounds From Chitiniphilus Shinanonensis

A Stretchable‐Hybrid Low‐Power Monolithic ECG Patch with Microfluidic Liquid‐Metal Interconnects and Stretchable Carbon‐Black Nanocomposite Electrodes for Wearable Heart Monitoring

Latest perspectives of orally bioavailable 2,4-diarylaminopyrimidine analogues (DAAPalogues) as anaplastic lymphoma kinase inhibitors: discovery and clinical developments

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