Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET studies: An in silico approach

Authors: Ranjan K. Mohapatra, Ahmed Mahal, Azaj Ansari, Manjeet Kumar, Jyoti Prakash Guru, Ashish K. Sarangi, Aly Abdou, Snehasish Mishra, Mohammed Aljeldah, Bashayer M. AlShehail, Mohammed Alissa, Mohammed Garout, Ahmed Alsayyah, Ahmad A. Alshehri, Ahmed Saif, Abdulaziz Alqahtani, Fahd A. Alshehri, Aref A. Alamri, Ali A. Rabaan

Source: Journal of Biosafety and Biosecurity, Vol 5, Iss 3, Pp 118-132 (2023)

Subject Terms: ADMET, DFT, MD simulation, Molecular docking, Mpox, QSAR, Biology (General), QH301-705.5

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2588933823000407; https://doaj.org/toc/2588-9338

Access URL: https://doaj.org/article/0f0dd5e6af0c49949a5f056ea3da6776

The neglected continuously emerging Marburg virus disease in Africa: A global public health threat

Authors: Devang Srivastava, Lakshmi Venkata Simhachalam Kutikuppala, Pooja Shanker, Rudra Narayan Sahoo, Gurudutta Pattnaik, Rasmita Dash, Venkataramana Kandi, Azaj Ansari, Snehasish Mishra, Dhruv N. Desai, Ranjan K. Mohapatra, Ali A. Rabaan, Md. Kudrat‐E‐Zahan

Source: Health Science Reports, Vol 6, Iss 11, Pp n/a-n/a (2023)

Subject Terms: epidemiology, Marburg virus, mitigation strategy, one‐Health approach, risk assessment, therapeutics, Medicine

File Description: electronic resource

Relation: https://doaj.org/toc/2398-8835

Access URL: https://doaj.org/article/3f78c59895cb432eb641ce96a6204e77

Analyzing the emerging patterns of SARS‐CoV‐2 Omicron subvariants for the development of next‐gen vaccine: An observational study

Authors: Ranjan K. Mohapatra, Snehasish Mishra, Venkataramana Kandi, Francesco Branda, Azaj Ansari, Ali A. Rabaan, Md. Kudrat‐E‐Zahan

Source: Health Science Reports, Vol 6, Iss 10, Pp n/a-n/a (2023)

Subject Terms: COVID‐19, next‐gen vaccine, Omicron variants, pandemic tracking, SARS‐CoV‐2 variant, vaccine efficacy, Medicine

File Description: electronic resource

Relation: https://doaj.org/toc/2398-8835

Access URL: https://doaj.org/article/e7701f244b7c4898852c0c6caa9d29e6

Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases

Authors: Oval Yadav, Manjeet Kumar, Himanshi Mittal, Kiran Yadav, Veronique Seidel, Azaj Ansari

Source: Frontiers in Pharmacology, Vol 13 (2022)

Subject Terms: DFT, molecular docking, NBO, MEP map, copper species, Therapeutics. Pharmacology, RM1-950

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fphar.2022.982484/full; https://doaj.org/toc/1663-9812

Access URL: https://doaj.org/article/634418de5eac497d9b1f942ae2222fdb

Computational studies on potential new anti-Covid-19 agents with a multi-target mode of action

Authors: Ranjan K. Mohapatra, Mohammad Azam, Pranab K. Mohapatra, Ashish K. Sarangi, Mohnad Abdalla, Lina Perekhoda, Oval Yadav, Saud I. Al-Resayes, Kim Jong-Doo, Kuldeep Dhama, Azaj Ansari, Veronique Seidel, Sarika Verma, Mukesh K. Raval

Source: Journal of King Saud University: Science, Vol 34, Iss 5, Pp 102086- (2022)

Subject Terms: Molecular electrostatic potential, Frontiers molecular orbital, Natural bond orbital, Molecular docking, Molecular dynamics, Pharmacokinetics, Science (General), Q1-390

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S1018364722002671; https://doaj.org/toc/1018-3647

Access URL: https://doaj.org/article/cc937d475f6844a7b1e6324637e90d88

An efficient synthesis towards the core of Crinipellin: TD-DFT and docking studies

Authors: Raghaba Sahu, Ranjan K. Mohapatra, Saud I. Al-Resayes, Debadutta Das, Pankaj K. Parhi, Shakilur Rahman, Lucia Pintilie, Manjeet Kumar, Mohammad Azam, Azaj Ansari

Source: Journal of Saudi Chemical Society, Vol 25, Iss 2, Pp 101193- (2021)

Subject Terms: Crinipellin, TD DFT, Docking study, Chemistry, QD1-999

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S1319610320301824; https://doaj.org/toc/1319-6103

Access URL: https://doaj.org/article/4bc5873961a3403bab47fd195ab69133

Light up-conversion and structural properties of Sn and Er³⁺ doped Ba.995 Er.005 (Sn.06Ti.94)O3 ceramics.

Authors: Azaj Ansari, Mohd.¹ azaj.ansari@gmail.com, Sreenivas, K.¹

Source: AIP Conference Proceedings. 5/24/2019, Vol. 2115 Issue 1, p030001-1-030001-4. 4p. 1 Chart, 4 Graphs.

Subject Terms: *ERBIUM, *VISIBLE spectra, *SEMICONDUCTOR lasers, *CERAMICS, *X-ray diffraction, *LIGHT