Active Phytochemicals of Indian Spices Target Leading Proteins Involved in Breast Cancer: An in Silico Study

Ashok Kumar Krishnakumar,Jayanthi Malaiyandi,Pavatharani Muralidharan,Arvind Rehalia,Anami Ahuja,Vidhya Duraisamy,Usha Agrawal,Anjani Kumar Singh,Himanshu Narayan, Singh,Vishnu Swarup Korean Chemical Society 2024 대한화학회지 Vol.68 No.3

Indian spices are well known for their numerous health benefits, flavour, taste, and colour. Recent Advancements in chemical technology have led to better extraction and identification of bioactive molecules (phytochemicals) from spices. The therapeutic effects of spices against diabetes, cardiac problems, and various cancers has been well established. The present in silico study aims to investigate the binding affinity of 29 phytochemicals from 11 Indian spices with two prominent proteins, BCL3 and CXCL10 involved in invasiveness and bone metastasis of breast cancer. The three-dimensional structures of 29 phytochemicals were extracted from PubChem database. Protein Data Bank was used to retrieve the 3D structures of BCL3 and CXCL10 proteins. The drug-likeness and other properties of compounds were analysed by ADME and Lipinski rule of five (RO5). All computational simulations were carried out using Autodock 4.0 on Windows platform. The proteins were set to be rigid and compounds were kept free to rotate. In-silico study demonstrated a strong complex formation (positive binding constants and negative binding energy ΔG) between all phytochemicals and target proteins. However, piperine and sesamolin demonstrated high binding constants with BCL3 (50.681 × 10³ mol^-1, 137.76 × 10³ mol^-1) and CXCL10 (98.71 × 10³ mol^-1, 861.7 × 10³ mol^-1), respectively. The potential of these two phytochemicals as a drug candidate was highlighted by their binding energy of -6.5 kcal mol^-1, -7.1 kcal mol^-1 with BCL3 and -6.9 kcal mol^-1, -8.2 kcal mol^-1 with CXCL10, respectively coupled with their favourable drug likeliness and pharmacokinetics properties. These findings underscore the potential of piperine and sesamolin as drug candidates for inhibiting invasiveness and regulating breast cancer metastasis. However, further validation through in vitro and in vivo studies is necessary to confirm the in silico results and evaluate their clinical potential.

Aqueous carboxymethyl gum kondagogu as vehicle for ocular delivery

Ashok Kumar,Munish Ahuja 한국약제학회 2014 Journal of Pharmaceutical Investigation Vol.44 No.4

Aqueous solutions of carboxymethyl gumkondagogu (CMGK), an anionic bioadhesive polymer wereevaluated as vehicles for ophthalmic delivery using tropicamideas a model drug. Aqueous ophthalmic solution oftropicamide (1 %, w/v) in CMGK (5 %, w/v) dispersionswere formulated. The aqueous CMGK vehicle, formulatedtropicamide eye drops and commercial tropicamide formulationswere assessed comparatively for ex vivo oculartolerance using hen’s egg chorioallantoic membrane assay. The results indicated ocular tolerability of aqueous CMGKvehicle. The results of comparative ex vivo corneal permeationstudy of tropicamide from the aqueous CMGKvehicle (5 %, w/v) conducted across isolated goat cornearevealed a no significant difference in the corneal permeationof tropicamide from the CMGK vehicle based formulationas compared to the commercial formulation. Further, the results of in vivo mydriatic response studyconducted in rabbits revealed a non significant differencein the mydriatic response of tropicamide from the aqueousCMGK vehicle and commercial formulations. In conclusion,CMGK can be used as an ocularly tolerable polymerfor formulating ophthalmic dosage forms.

Evaluation of mucoadhesive property of gum ghatti

Shelly Jangra,Munish Ahuja,Ashok Kumar 한국약제학회 2013 Journal of Pharmaceutical Investigation Vol.43 No.6

Gum ghatti is a high molecular weight anionic polysaccharide used in food and pharmaceutically applied as binder, thickener, emulsifier and sustained release matrix as promising polysaccharide which has not been explored as mucoadhesive polymer. The present study was carried out to evaluate gum ghatti as mucoadhesive polymer by preparing buccal disc using metronidazole as model drug. The effect of varying concentration of gum ghatti and compression pressure on ex vivo bioadhesion time and in vitro release was studied using 2-factor 3-level central composite experimental design. Metronidazole loaded gum ghatti buccal discs were evaluated by weight uniformity,thickness, friability and content uniformity. Ex vivo bioadhesion time of buccal disc was measured as time taken by buccal disc to detach from chicken buccal pouch. In vitro release behavior was studied by adhering disc to the bottom of vessel using USP type II (TDT-08L Electrolab,Mumbai, India) dissolution release apparatus. The release data was fitted into various kinetic models. The prepared buccal discs were of uniform average weight,thickness, drug content and having friability less than 1 %. The results of optimization study revealed that increasing the proportion of gum ghatti results in increase in bioadhesion time and decrease the release rate while increasing compression pressure was found to increase the release rate. The present work concluded that gum ghatti is promising mucoadhesive polymer which can be used effectively.

Wind load on irregular plan shaped tall building - a case study

Chakraborty, Souvik,Dalui, Sujit Kumar,Ahuja, Ashok Kumar Techno-Press 2014 Wind and Structures, An International Journal (WAS Vol.19 No.1

This paper presents the results of wind tunnel studies and numerical studies on a '+' plan shaped tall building. The experiment was carried out in an open circuit wind tunnel on a 1:300 scale rigid model. The mean wind pressure coefficients on all the surfaces were studied for wind incidence angle of $0^{\circ}$ and $45^{\circ}$. Certain faces were subjected to peculiar pressure distribution due to irregular formation of eddies caused by the separation of wind flow. Moreover, commercial CFD packages of ANSYS were used to demonstrate the flow pattern around the model and pressure distribution on various faces. k-${\varepsilon}$ and SST viscosity models were used for numerical study to simulate the wind flow. Although there are some differences on certain wall faces, the numerical result is having a good agreement with the experimental results for both wind incidence angle.

Evaluation of Wind Pressure Distribution on Single and Multi-Span Cylindrical Canopy Roofs Using Wind Tunnel Testing

Neelam Rani,AJAY PRATAP,Ashok Kumar Ahuja 대한토목학회 2024 KSCE Journal of Civil Engineering Vol.28 No.8

Wind tunnel tests are carried out to measure pressure distribution on single and multi-span (two, three, and four span) cylindrical canopy roofs (CCRs) with wind incidence angles (WIAs) ranging from 0° to 90° at 30° intervals. The velocity and turbulence intensity inside the wind tunnel are measured as per terrain category II given in IS 875 (part3) (2015). Wind pressure on both the upper and lower surfaces of the single and multi-span CCR is measured and plotted as contour lines in SURFER 14.0 software. The net wind pressure coefficient is calculated in three pressure zones of CCR namely windward (A), ridge (B) and leeward (C). Additionally, this study includes a comparison of the findings with previous wind tunnel studies conducted by other researchers on CCR. The study shows that the maximum positive pressure could be found in windward side (zone A) and maximum negative pressure i.e. suction could be found on ridge (zone B) at WIAs of 0° and 30° for single span CCR. It is to be noted that, regardless of the WIAs and number of spans, the ridge (Zone B) is always under suction. For multi-span CCRs, significant amount of suction is observed on leeward side (zone C) for a 30° WIA.

Wind load on irregular plan shaped tall building – a case study

Souvik Chakraborty,Sujit Kumar Dalui,Ashok Kuman Ahuja 한국풍공학회 2014 Wind and Structures, An International Journal (WAS Vol.19 No.1

This paper presents the results of wind tunnel studies and numerical studies on a '+' plan shaped tall building. The experiment was carried out in an open circuit wind tunnel on a 1:300 scale rigid model. The mean wind pressure coefficients on all the surfaces were studied for wind incidence angle of 0 and 45. Certain faces were subjected to peculiar pressure distribution due to irregular formation of eddies caused by the separation of wind flow. Moreover, commercial CFD packages of ANSYS were used to demonstrate the flow pattern around the model and pressure distribution on various faces. k-e and SST viscosity models were used for numerical study to simulate the wind flow. Although there are some differences on certain wall faces, the numerical result is having a good agreement with the experimental results for both wind incidence angle.

Wind induced pressure on 'Y' plan shape tall building

Sourav Mukherjee,Sujit Kumar Dalui,Souvik Chakraborty,Ashok Kumar Ahuja 한국풍공학회 2014 Wind and Structures, An International Journal (WAS Vol.19 No.5

This paper presents a comprehensive study of pressure developed on different faces of a 'Y' plan shape tall building using both numerical and experimental means. The experiment has been conducted in boundary layer wind tunnel located at Indian Institute of Technology Roorkee, India for flow condition corresponding to terrain category II of IS:875 (Part 3) – 1987, at a mean wind velocity of 10 m/s. Numerical study has been carried out under similar condition using computational fluid dynamics (CFD) package of ANSYS, namely ANSYS CFX. Two turbulence models, viz., k-ε and Shear Stress Transport (SST) have been used. Good conformity among the numerical and experimental results have been observed with SST model yielding results of higher magnitude. Peculiar pressure distribution on certain faces has been observed due to interference effect. Furthermore, flow pattern around the model has also been studied to explain the phenomenon occurring around the model.

Wind induced pressure on 'Y' plan shape tall building

Mukherjee, Sourav,Chakraborty, Souvik,Dalui, Sujit Kumar,Ahuja, Ashok Kumar Techno-Press 2014 Wind and Structures, An International Journal (WAS Vol.19 No.5

This paper presents a comprehensive study of pressure developed on different faces of a 'Y' plan shape tall building using both numerical and experimental means. The experiment has been conducted in boundary layer wind tunnel located at Indian Institute of Technology Roorkee, India for flow condition corresponding to terrain category II of IS:875 (Part 3) - 1987, at a mean wind velocity of 10 m/s. Numerical study has been carried out under similar condition using computational fluid dynamics (CFD) package of ANSYS, namely ANSYS CFX. Two turbulence models, viz., $k-{\varepsilon}$ and Shear Stress Transport (SST) have been used. Good conformity among the numerical and experimental results have been observed with SST model yielding results of higher magnitude. Peculiar pressure distribution on certain faces has been observed due to interference effect. Furthermore, flow pattern around the model has also been studied to explain the phenomenon occurring around the model.