Computer-Aided Drug Designing against Angiotensin-Converting Enzyme 2(ACE-2) with the help of modern bioinformatics techniques and tools.

Project Title

Computer-Aided Drug Designing against Angiotensin-Converting Enzyme 2(ACE-2) with the help of modern bioinformatics techniques and tools.

Project Area of Specialization Information & Communication TechnologyProject Summary

'Computer-Aided Drug Designing against Angiotensin-Converting Enzyme 2(ACE-2) with the help of modern bioinformatics techniques and tools.'

Computer-aided drug design (CADD) comprises many theoretical and computational approaches to advanced drug discovery. CADD strategies have made critical commitments to advancing drugs in clinical utilize or clinical trials. In addition, such strategies have developed and advanced at the side exploratory approaches utilized in drug design.

Problem Statement : Experimental ways of drug discovery are very

• Expensive
• Time Taking 

Solution: We provide CADD which would be cost efficent and time efficent and the chances of the drug approval from FDA would be more.

We do CADD against SARS-CoV-2 receptor Which allows the entry of the virus in humans. It would help to inhabit the entry of virus in humans. So for this purpose we choose Bioinformatics tools and techniques that would lead us to accomplish our goal.

Project Objectives

We will choose our target as Covid receptor ACE-2 in Humans, which has caused tremendous effects on humans and now is one of the leading problems in the world. ACE2 is a protein on the surface of numerous cell sorts. It is a chemical that produces little proteins – by cutting up the bigger protein angiotensinogen – that then go on to control functions within the cell. Using the spike-like protein on its surface, the SARS-CoV-2 virus binds to ACE2 – like a key being embedded into a bolt – earlier to entry and contamination of cells. Subsequently, ACE2 acts as a cellular entryway – a receptor – for the virus that causes COVID-19.

• We will do Ligand-Based computer-aided Drug designing the procedure include.
• We will find the protein structure of our target from the PDB.
• We will select a suitable ligand for our target by performing a virtual screening. We retrieve ligands from zinc database.
• Then we will perform docking based on minimum optimization energy.
• After that we will perform a Dynamic simulation of the complex docked that we receive from docking.
• In the end, we will do a 3D-QSAR analysis for more accuracy of our drug.

Project Implementation Method

'Computer-Aided Drug Designing against Angiotensin-Converting Enzyme 2(ACE-2) with the help of modern bioinformatics techniques and tools.'

For the impimentation of our project we have all the desired tools.

• Form NCBI  we retrieve sequence of ACE-2 Receptor.

• PDB is used to download the 3D structure of ACE-2 in pdb format.

• Auto Dock Vina to perform Virtual Screening on Linux environment .

• Auto Dock Vina Extended to perform Docking on the basis of MOE .

• iMODS to explore the colletive motions of proteins using NMA.

• 3D-QSAR Analysis To find medicinal chemistry of our Drug.

Benefits of the Project

The project covers a lot of application in computational  biology and research. Some of them are described here: 

• Through it, we will reduce the engineered and natural testing efforts.
• It gives the foremost promising drug candidate by disposing of the compounds with undesirable properties (poor adequacy, destitute ADMET.) through in silico channels.
•  It is a Cost-effective, time sparing, Fast and programmed process. Through it, we can know almost the drug-receptor interaction pattern.
• Moreover, it gives compounds with high hit rates by looking at massive libraries of compounds in silico compared to conventional high throughput screening.
•  These approaches minimize the chances of disappointment within the final stage.

Technical Details of Final Deliverable

'Computer-Aided Drug Designing against Angiotensin-Converting Enzyme 2(ACE-2) with the help of modern bioinformatics techniques and tools.'

We have almost every technical thing that is required to do the task. Basically it is computational work so every thing would be done on computer and final deliverance would also be on computer.

Final Deliverable of the Project Software SystemCore Industry MedicalOther Industries Education Core Technology Big DataOther Technologies Augmented & Virtual RealitySustainable Development Goals Good Health and Well-Being for PeopleRequired Resources

Item Name	Type	No. of Units	Per Unit Cost (in Rs)	Total (in Rs)
			Total in (Rs)	57000
2TTB External Hard Disk	Equipment	1	20000	20000
Auto Dock VIna Extended Softwear	Equipment	1	30000	30000
Printing, Thesis writing	Miscellaneous	1	7000	7000