1.Bilateral segmental pelvic and femoral fractures in a young female: A rare case report.
Raju VAISHYA ; Amit-Kumar AGARWAL ; Nishint GUPTA ; Vipul VIJAY
Chinese Journal of Traumatology 2016;19(5):286-289
The management of multiple complicated injured patients remains a great challenge despite advance- ments in modern medical care. We present a rare case of bilateral unstable pelvic fractures associated with bilateral segmental femoral shaft fractures.We have proposed a mechanism of such complex injury pattern and discussed the plan of management. We believe that a timely and aggressive surgical intervention to fix all the major fractures soon after medically stabilizing the patient helped our patient to overcome these serious and lethal injuries. It is necessary to establish an optimal protocol for management of such complex fractures by conducting prospective and multicentric studies in the future.
Adult
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Female
;
Femoral Fractures
;
diagnostic imaging
;
surgery
;
Humans
;
Pelvic Bones
;
diagnostic imaging
;
injuries
2.Exploring the Potential of Natural Products as FoxO1 Inhibitors : an In Silico Approach
Anugya GUPTA ; Rajesh HALDHAR ; Vipul AGARWAL ; Agarwal SINGH RAJPUT ; Kyung-Soo CHUN ; Sang Beom HAN ; Vinit RAJ ; Sangkil LEE
Biomolecules & Therapeutics 2024;32(3):390-398
FoxO1, a member of the Forkhead transcription factor family subgroup O (FoxO), is expressed in a range of cell types and is crucial for various pathophysiological processes, such as apoptosis and inflammation. While FoxO1’s roles in multiple diseases have been recognized, the target has remained largely unexplored due to the absence of cost-effective and efficient inhibitors. Therefore, there is a need for natural FoxO1 inhibitors with minimal adverse effects. In this study, docking, MMGBSA, and ADMET analyses were performed to identify natural compounds that exhibit strong binding affinity to FoxO1. The top candidates were then subjected to molecular dynamics (MD) simulations. A natural product library was screened for interaction with FoxO1 (PDB ID-3CO6) using the Glide module of the Schrödinger suite. In Silico ADMET profiling was conducted using SwissADME and pkCSM web servers. Binding free energies of the selected compounds were assessed with the Prime-MMGBSA module, while the dynamics of the top hits were analyzed using the Desmond module of the Schrödinger suite. Several natural products demonstrated high docking scores with FoxO1, indicating their potential as FoxO1 inhibitors. Specifically, the docking scores of neochlorogenic acid and fraxin were both below -6.0. These compounds also exhibit favorable drug-like properties, and a 25 ns MD study revealed a stable interaction between fraxin and FoxO1. Our findings highlight the potential of various natural products, particularly fraxin, as effective FoxO1 inhibitors with strong binding affinity, dynamic stability, and suitable ADMET profiles.
3.Exploring the Potential of Natural Products as FoxO1 Inhibitors : an In Silico Approach
Anugya GUPTA ; Rajesh HALDHAR ; Vipul AGARWAL ; Agarwal SINGH RAJPUT ; Kyung-Soo CHUN ; Sang Beom HAN ; Vinit RAJ ; Sangkil LEE
Biomolecules & Therapeutics 2024;32(3):390-398
FoxO1, a member of the Forkhead transcription factor family subgroup O (FoxO), is expressed in a range of cell types and is crucial for various pathophysiological processes, such as apoptosis and inflammation. While FoxO1’s roles in multiple diseases have been recognized, the target has remained largely unexplored due to the absence of cost-effective and efficient inhibitors. Therefore, there is a need for natural FoxO1 inhibitors with minimal adverse effects. In this study, docking, MMGBSA, and ADMET analyses were performed to identify natural compounds that exhibit strong binding affinity to FoxO1. The top candidates were then subjected to molecular dynamics (MD) simulations. A natural product library was screened for interaction with FoxO1 (PDB ID-3CO6) using the Glide module of the Schrödinger suite. In Silico ADMET profiling was conducted using SwissADME and pkCSM web servers. Binding free energies of the selected compounds were assessed with the Prime-MMGBSA module, while the dynamics of the top hits were analyzed using the Desmond module of the Schrödinger suite. Several natural products demonstrated high docking scores with FoxO1, indicating their potential as FoxO1 inhibitors. Specifically, the docking scores of neochlorogenic acid and fraxin were both below -6.0. These compounds also exhibit favorable drug-like properties, and a 25 ns MD study revealed a stable interaction between fraxin and FoxO1. Our findings highlight the potential of various natural products, particularly fraxin, as effective FoxO1 inhibitors with strong binding affinity, dynamic stability, and suitable ADMET profiles.
4.Exploring the Potential of Natural Products as FoxO1 Inhibitors : an In Silico Approach
Anugya GUPTA ; Rajesh HALDHAR ; Vipul AGARWAL ; Agarwal SINGH RAJPUT ; Kyung-Soo CHUN ; Sang Beom HAN ; Vinit RAJ ; Sangkil LEE
Biomolecules & Therapeutics 2024;32(3):390-398
FoxO1, a member of the Forkhead transcription factor family subgroup O (FoxO), is expressed in a range of cell types and is crucial for various pathophysiological processes, such as apoptosis and inflammation. While FoxO1’s roles in multiple diseases have been recognized, the target has remained largely unexplored due to the absence of cost-effective and efficient inhibitors. Therefore, there is a need for natural FoxO1 inhibitors with minimal adverse effects. In this study, docking, MMGBSA, and ADMET analyses were performed to identify natural compounds that exhibit strong binding affinity to FoxO1. The top candidates were then subjected to molecular dynamics (MD) simulations. A natural product library was screened for interaction with FoxO1 (PDB ID-3CO6) using the Glide module of the Schrödinger suite. In Silico ADMET profiling was conducted using SwissADME and pkCSM web servers. Binding free energies of the selected compounds were assessed with the Prime-MMGBSA module, while the dynamics of the top hits were analyzed using the Desmond module of the Schrödinger suite. Several natural products demonstrated high docking scores with FoxO1, indicating their potential as FoxO1 inhibitors. Specifically, the docking scores of neochlorogenic acid and fraxin were both below -6.0. These compounds also exhibit favorable drug-like properties, and a 25 ns MD study revealed a stable interaction between fraxin and FoxO1. Our findings highlight the potential of various natural products, particularly fraxin, as effective FoxO1 inhibitors with strong binding affinity, dynamic stability, and suitable ADMET profiles.