Pharmacophore model helps find key protease inhibitor responsible for COVID-19

A team of San Diego Supercomputer Center (SDSC) researchers recently created a pharmacophore model and conducted data mining of the database of drugs approved by the U.S. Federal Drug Administration (FDA) to find potential inhibitors of papain-like protease of SARS-CoV2, one of the main viral proteins responsible for COVID-19.

The study, recently published in PeerJ, found that among the drugs computationally selected were those currently used to inhibit HIV, Hepatitis C, and cytomesalovirus (CMV) as well as a set of drugs that have recently demonstrated positive effects on combatting COVID-19.

The SDSC team included Igor Tsigelny, a researcher in structural biology, molecular modeling, and bioinformatics; Valentina Kouznetsova, who has expertise in protein modeling, metabolomics, biomarkers of diseases, and cancer diagnostics; Mark Miller (bioinformatics, phylogenetics eukaryotic cell biology, and metabolic engineering); and Mahidhar Tatineni,

SDSC’s User Support Group Lead and a programmer analyst for high-performance computing. Tsigelny is also affiliated with the UC San Diego Moores Cancer Center.

SDSC’s Comet supercomputer was used for the computational docking of the selected drugs, covering a combined 4.3 million docking poses. After careful analysis, the researchers determined the most optimal compounds for simulated docking, which refers to the way drugs bind to papain-like protease.

Once we completed the docking computations, we discovered that only some drugs had seemingly the best docking energies to bind viral protein that can help to fight COVID-19.”

Valentina  Kouznetsova, San Diego Supercomputer Center

According to Tsigelny, some of the drugs selected by the pharmacophore search are already being experimentally tested for other viruses. He noted that that 11 compounds have been shown to be effective in treating other viruses – amodiaquine, chloroquine, sorafenib, dasatenib, hydroxychloroquine, bortezomib, topotecan, manidipine, lovastatin, cefitinib, and ritonavir.

Earlier this year, Kouznetsova and Tsigelny created a similar pharmacophore model that involved the data mining of the conformational database of FDA-approved drugs. With this earlier model, they identified 64 compounds as potential inhibitors of another SARS-CoV2 viral protein: main protease, also one of the main proteins responsible for COVID-19.

Among the compounds selected then were two HIV protease inhibitors, two hepatitis C protease inhibitors, and three drugs that have already shown positive results in testing with COVID-19.


University of California San Diego

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Brewdog’s ‘Willy Wonka’ style competition to find gold beer cans sees some customers claim delivery drivers are tampering with boxes to sneak a look

a close up of a bottle: MailOnline logo

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Beer lovers were excited to learn that Brewdog has hidden 10 gold cans in online deliveries this month, with lucky recipients receiving prizes worth up to £25,000.

The Scottish beer firm launched the ‘Willy Wonka’ style promotion earlier in November, shipping out 10 ‘solid’ gold cans to customers in its 12-pack Punk IPA boxes.

It is likely many have been snapping up orders in the hopes of finding one of the cans, with two prizes already claimed. 

However, some of those receiving deliveries are accusing drivers of opening the cases up beforehand.

a display case: Brewdog is running a promotion where Punk IPA drinkers can win a gold can worth £25,000

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Brewdog is running a promotion where Punk IPA drinkers can win a gold can worth £25,000

Many are speculating they are doing so to find the gold cans and claim the prize for themselves, with a swap with a regular can of Punk IPA easy to make. 

Although Brewdog’s tweet shows a solid gold can, the actual winners will receive just regular can of beer with a gold sticker wrapped around the outside.

In the sticker is an email to contact to claim their prize and a unique code to verify it is genuine. But this would be quite easily visible to anyone who opens up the case. 

Jeremy Stern, chief executive of PromoVeritas, promotional compliance experts, said: ‘A real gold one would have been very difficult to make as well as very heavy. 

‘It is also the case that a consumer is paying money for 12 cans of beer, so legally it needs to get 12 cans of beer.’

Any consumer who wins the prize can then trade the gold stickered can for a solid gold one, worth £15,000.

Other prizes include £10,000 in Brewdog shares and a tour with founders James Watt and Martin Dickie at their site in Ellon, Aberdeenshire.

Despite the gold can actually being a regular one, questions still remain over how this sort of competition can be regulated.

For example, if a delivery driver did happen to find the gold can, albeit it a stickered version not a solid 24 carat one, could they claim it as their own?

Stern said: ‘Most probably yes. Most promotional terms would say “employees and their families are excluded” but firstly few check it and also what is the definition of family?

‘In this case, the delivery drivers are unlikely to be employees of Brewdog, they will be working for a logistics company, so would not be covered by this exclusion. 

‘Lets say a lorry driver does find one, if he is clever he will give it to someone else to claim and

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Shop safely and find the perfect gift for everyone on your list with this handy guide | Sponsored: Academy Sports + Outdoors

Editor’s Note

This article is brought to you by Academy Sports + Outdoors.

The holiday shopping season unlike any other is finally here. Although we’re all ready for a new year, many new habits are likely to stick around. We’ll keep cooking in the backyard, working out at home and enjoying the great outdoors in 2021 and beyond.

Academy Sports + Outdoors is ready to help you embrace this new lifestyle with gifts that are perfect for anyone on your list. We stand ready to help you shop safely with free in-store pickup, free curbside pickup and free shipping on online purchases over $25. If you are shopping in our stores, rest assured that we are taking all precautions to keep our customers and employees safe and healthy.

We’ve put together a handy list of gift ideas for anyone in your life. Take a look at some of our favorite selections below and click on the links for more details and ordering options. For our full gift guide, visit

Customers can save an extra 5 percent on purchases by using the Academy Sports + Outdoors credit card.

Gifts for the Grill Master

Digital Charcoal Grill and Smoker

Make your backyard a cookout destination with this grill that reaches up to 700 degrees and provides 10 to 15 hours of cooking time. A 560-square-inch cooking area provides plenty of space for all of your grilling needs.

Outdoor Freestyle Rocker

This versatile chair is great for outdoor napping, reading, camping or just enjoying the yard. It folds flat and has a carry handle, so you can easily move it around for a change of scenery.

BBQ Cooking Wood Logs

Kick your grilling up a notch with these flavored logs that add a distinct, smoky taste to anything on the barbecue. These logs are kiln dried, 100% natural and safe for the environment.

Gifts for Kids

Stiga Force Table Tennis Table

Keep the kids active indoors with this table that comes with a net, a post and corner pads for protection. Everyone from teens to younger kids can get in on the fun – maybe they’ll let the adults join, too!

AGame Trampoline with Enclosure

This trampoline is a great backyard addition and is suitable for anyone age 6 and up. It’s designed with safety in mind, including a synthetic mesh net and a steel frame covered with plus polyethylene and foam to keep jumpers safe.

AGame West Fork Wooden Swing Set

This set has everything kids need to make up their own games, including a flying saucer, wavy slide and two sling swings. The rock wall features textured grips and handles. Chain guards for the swing help prevent pinched fingers. The entire set can accommodate up to six children at once.

Gifts for the Fitness Fan

GoFit ProGym Extreme Workout Kit

Elevate your home workout routine with this full kit. It comes with four power tubes that can be adjusted for up to 75 pounds

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7 Bay Area hikes to find beauty, renew the soul

One thing that has sustained Bay Area residents through a difficult year of pandemic and political upheaval has been our access to some of the most gorgeous nature in the world. Nothing can calm the mind or nurture the body like a stroll through lush redwoods or a hike atop a ridge offering panoramic views of valleys, forests, bay and ocean.

Our appreciation for the beauty of our parks, beaches and open spaces only grew when we were told to temporarily stay away due to COVID-19 restrictions or when wildfires broke out in August, blanketing the region in smoke, burning trees and destroying historic buildings in Big Basin Redwoods State Park.

But nature comes through, with Big Basin’s scorched redwoods offering a testament to resilience. Scientists say the centuries-old trees have already begun their recovery and will sprout new leaves as early as this winter. Bay Area residents can continue to find a sense of healing and renewal, as wildfire season recedes, and a growing number of local, state and national parks reopen and make themselves available for hikes and other ways to enjoy time outdoors.

In this challenging year, it’s best to call or check websites before you go to make sure parks are open and learn about any safety restrictions or parking lot closures due to COVID-19 or wildfire damage. Visits to some sites may require advance reservations. Above all, be a good citizen and wear a mask or have one handy to pull up when you pass other nature lovers on the trails.

Here are seven stellar trail options, plus suggestions for where to refuel apres-hike.

  • LA HONDA, CALIFORNIA – OCTOBER 20: People hike along the Old Tree Trail at Portola Redwoods State Park in La Honda, Calif., on Tuesday, Oct. 20, 2020. (Nhat V. Meyer/Bay Area News Group)

  • LA HONDA, CALIFORNIA – OCTOBER 20: The Old Tree Trail at Portola Redwoods State Park in La Honda, Calif., on Tuesday, Oct. 20, 2020. (Nhat V. Meyer/Bay Area News Group)

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  • LA HONDA, CALIFORNIA – OCTOBER 20: Redwood trees on the Old Tree Trail at Portola Redwoods State Park in La Honda, Calif., on Tuesday, Oct. 20, 2020. (Nhat V. Meyer/Bay Area News Group)

  • LA HONDA, CALIFORNIA – OCTOBER 20: Signage along the Old Tree Trail at Portola Redwoods State Park in La Honda, Calif., on Tuesday, Oct. 20, 2020. (Nhat V. Meyer/Bay Area News Group)

  • LA HONDA, CALIFORNIA – OCTOBER 20: The Old Tree Trail at Portola Redwoods State Park in La Honda, Calif., on Tuesday, Oct. 20, 2020. (Nhat V. Meyer/Bay Area News Group)

  • LA HONDA, CALIFORNIA – OCTOBER 20: Redwood trees on the Old Tree Trail at Portola Redwoods State Park in La Honda, Calif., on Tuesday, Oct. 20, 2020. (Nhat V. Meyer/Bay Area News Group)

  • LA HONDA, CALIFORNIA – OCTOBER 20: Redwood trees on the Old Tree Trail at Portola Redwoods State Park in La Honda, Calif., on Tuesday, Oct. 20, 2020. (Nhat V. Meyer/Bay Area News Group)

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Find the perfect gift for your fitness enthusiast

If you’re like most people, this year has been uniquely challenging for keeping up with personal health and fitness. However, you can find a lot of new home gym equipment that can keep you on track to finish this year strong or to set an early New Year’s resolution. Here’s a gift guide of all the best eBay fitness deals for this holiday season.

Fitnessclub Folding Treadmill

There’s nothing more synonymous with a home gym than the time-tested treadmill. This fitness machine can handle all of your cardio needs including running up to 8mph with programmable target calories, distance, and time. The Fitnessclub 2HP Treadmill also features a convenient folding design that allows you to store it out of the way when not in use.

Right now you can add this reliable home gym equipment and save 20% on treadmills. eBay offers a wide selection of treadmills for sale including folding treadmills, electric treadmills, and cheap treadmills. You can also shop used treadmills on eBay for an even better discount. 

Totall Adjustable Dumbbell Set

If space is a limited commodity and versatility is a must-have in your home gym, then check out the Totall Adjustable Dumbbell Set. This pair of dumbbells provides up to 66 pounds of resistance training and can be adjusted to suit your weightlifting progress. These dumbbells take up very little space, but provide an incredible workout value.

Pick up a dumbbell set at eBay for 15% off. You can also find other top brands of adjustable dumbbells at eBay like PowerBlock and Bowflex. The types of dumbbells for sale on eBay include iron, sand-filled, or water-filled weights.

Fitness Tracker Smart Watch

Tracking your health progress can be a powerful motivator for your fitness journey. This Fitness Tracker Smart Watch delivers some high-tech features at a very competitive price. With built-in activity tracking, heart rate monitoring, and sleep tracking, this Fitness Smart Watch can provide you with lots of insight on your workout and daily habits. In addition, it’s compatible with both iPhone and Android devices so it pairs seamlessly with your smartphone.

Save 43% on Fitness Trackers when you shop at eBay.

5 Piece Resistance Band Set

Resistance Bands offer a wide variety of exercises and movements you can add to your workout routine. This Resistance Band Set comes in 5 different options ranging from as low as 5 pounds to 40 pounds of resistance. These are super portable fitness equipment that you can take anywhere at any time. With this Resistance Band Set, you can improve your strength or even rehabilitate an existing injury.

If you’re looking for a unique training gift, buy a set for less than $10 at eBay.

Non-slip Yoga Mat

With all of the stress and commotion that 2020 has brought, it’s nice to have a healthy outlet for both your mind and body. There are few activities better than yoga when it comes to relaxing your mind and strengthening your body. This Yoga Mat is just what you need to

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Good Samaritan helps 93-year-old Rhode Island man find lost wedding ring

James Crowley has a lot to be thankful for this year, after being reunited with the wedding ring he lost in a pile of leaves.

a man smiling for the camera: James Crowley lost his wedding ring in his yard.

© Courtesy Deidre Miguel
James Crowley lost his wedding ring in his yard.

The 93-year-old Rhode Island native said he spends a lot of time outside his Westerly home clearing leaves from his yard.

He’d been doing just that one Saturday when he realized the wedding band he’d been wearing for 71 years was gone. “First time in 71 years that ring was off my finger,” Crowley told CNN. “I really missed it.”

Crowley built the house as a wedding gift for his late wife Mary when they got married. “It must have slipped off when I took off my gloves,” said Crowley, adding that it was already dark outside. He was beside himself and the first thing he did was call his daughter Deidre Miguel.

Miguel, a nurse, said she could tell her father was upset. She immediately wanted to help find the missing ring.

“My mother passed away six years ago,” said Miguel, “and that made it even harder. If she was still around, she would just say ‘Don’t worry about it!’ but that ring is their bond right now.”

Miguel said she grew up near the beach in Westerly, and because of that she knew people have metal detectors. That’s when she thought to post on Westerly’s Facebook group asking if someone with a metal detector could help look for her father’s wedding band.

Ryan Ledbetter responded immediately. “I have the Cadillac of metal detectors,” he said.

The following morning, Ledbetter paid a visit to Crowley’s house. Ledbetter said he was getting ready to put his metal detector away for the season just before he saw the Facebook post, but knew he had to help since he had the right tool.

Crowley and Ledbetter looked together, going over the parts of the yard Crowley had worked on the day before for 30 to 40 minutes without any luck. But Ledbetter then spent another 10 minutes or so searching and found the wedding band.

The plan now is to have the ring resized to better fit her dad’s finger, said Miguel.

a person posing for the camera: James Crowley lost the wedding band he had worn for 71 years while raking leaves. The ring felt like the only bond he had to his late wife Mary, who died six years ago.

© Courtesy Deidre Miguel
James Crowley lost the wedding band he had worn for 71 years while raking leaves. The ring felt like the only bond he had to his late wife Mary, who died six years ago.

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